text:
been grown using chemical vapor deposition. The characterization of the material shows that it has the same molecular composition as a formerly synthesized graphitic carbon nitride powder but both substances differ widely in their structural organization. In particular, our analyses reveal a paradoxical character in which the thin film sample exhibits simultaneously a high degree of organization in the stacking of the polymer sheets with strong inter-layer interactions, as expected from the growth technique, and a complete lack of crystallinity. A comprehensive theoretical study based on massive semi-empirical quantum chemistry computations has permitted to explain the properties of the material and to elucidate fundamental issues regarding the structural conformation of graphitic carbon nitride.},
	annote = {no-access},
	author = {Pedro Chamorro-Posada and Roberto C. Dante and Jos{\'e} V{\'a}zquez-Cabo and Denisse G. Dante and Pablo Mart{\'\i}n-Ramos and {\'O}scar Rubi{\~n}os-L{\'o}pez and Francisco M. S{\'a}nchez-Ar{\'e}valo},
	date-added = {2021-04-21 17:37:52 -0400},
	date-modified = {2021-04-21 17:37:59 -0400},
	doi = {https://doi.org/10.1016/j.diamond.2020.108169},
	issn = {0925-9635},
	journal = {Diamond and Related Materials},
	keywords = {Carbon nitride, Thin-film, Semi-empirical methods, PM6, Chemical vapor deposition},
	pages = {108169},
	title = {Experimental and theoretical investigations on a CVD grown thin film of polymeric carbon nitride and its structure},
	url = {https://www.sciencedirect.com/science/article/pii/S0925963520307226},
	volume = {111},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0925963520307226},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.diamond.2020.108169}}

@article{FERREIRA2021138421,
	abstract = {Here, fullerothiazolidinethione, [C60] structures functionalized with R-thiazolidinethione were theoretically studied where R = propyl, butyl, hexyl, phenyl and the properties are compared to the proposed structures of [C70, C80, C82] under the same conditions. The research used the density functional theory with the hybrid functional B3LYP and basis set 6-31+G(d), to analyze charge transfers, electronic properties and structural modifications. We conclude that the functionalization increases the dipole moment of the complexes allowing higher solubility in polar solvents and increases the stability of the formed structures.},
	annote = {cite-code, cite-model},
	author = {Rodrigo Alexandre Ferreira and Jeziel Rodrigues {dos Santos} and Jussara Miguel Falleiros and Elson Longo {da Silva} and Jos{\'e} Divino {dos Santos}},
	date-added = {2021-04-21 17:37:10 -0400},
	date-modified = {2021-04-21 17:37:28 -0400},
	doi = {https://doi.org/10.1016/j.cplett.2021.138421},
	issn = {0009-2614},
	journal = {Chemical Physics Letters},
	keywords = {Fullerenes, Functionalization, DFT, Thiazolidinethione},
	pages = {138421},
	title = {Functionalization of fullerene isomers [60, 70, 80 and 82] with R-thiazolidinethione: A DFT study},
	url = {https://www.sciencedirect.com/science/article/pii/S0009261421001044},
	volume = {769},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0009261421001044},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.cplett.2021.138421}}

@article{PALOMINOASENCIO2021114456,
	abstract = {The isomers of B12N12 nanocage with eighteen (Hn18) and sixteen (Hn16) homonuclear bonds have been proposed to capture/degrade the insecticide imidacloprid (Im). Calculations based on Density Functional Theory (DFT) were performed to analyze the interactions and electronic properties of the B12N12-Im, Hn18-Im, and Hn16-Im systems at HSEh1PBE/6-311G(d,p) level of theory. The large values of adsorption energy for the whole systems indicate that the interaction is mediated by chemisorption; therefore, these could be efficient to capture this insecticide. The latter effect leads to high geometrical modification for the Hn18-Im and Hn16-Im models due to one oxygen migrates from the nitroimine group of the imidacloprid, suggesting a new way to degrade the imidacloprid through the formation of radical species. On the other hand, the quantum parameters such as the electron affinity, ǀHOMO-LUMOǀ gap energy, and work function their values decrease in both gas and water phases, compared to systems unsaturated. Interestingly, these nanocages have great adsorption capacity even with five imidacloprid molecules attached to pristine cases, the interaction energy remains in the interval of chemisorption. Moreover, their high polarity indicates excellent solubility, property very convenient for the removal of this insecticide.},
	annote = {no-access},
	author = {L. Palomino-Asencio and E. Garc{\'\i}a-Hern{\'a}ndez and M. Salazar-Villanueva and E. Chigo-Anota},
	date-added = {2021-04-21 17:34:50 -0400},
	date-modified = {2021-04-21 17:34:55 -0400},
	doi = {https://doi.org/10.1016/j.physe.2020.114456},
	issn = {1386-9477},
	journal = {Physica E: Low-dimensional Systems and Nanostructures},
	keywords = {BN nanocage, Imidacloprid, DFT calculations, Chemisorption, Homonuclear bonds},
	pages = {114456},
	title = {B12N12 nanocages with homonuclear bonds as a promising material in the removal/degradation of the insecticide imidacloprid},
	url = {https://www.sciencedirect.com/science/article/pii/S1386947720315241},
	volume = {126},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1386947720315241},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.physe.2020.114456}}

@article{PAN2021170,
	abstract = {Seven popular fluoroquinolone antibiotics (FQs) in synthetic marine aquaculture water were subject to sodium hypochlorite (NaClO) disinfection scenario to investigate their reaction kinetics and transformation during chlorination. Reactivity of each FQ to NaClO was following the order of ofloxacin (OFL) > enrofloxacin (ENR) > lomefloxacin (LOM) > ciprofloxacin (CIP) ~ norfloxacin (NOR) >> pipemedic acid (PIP), while flumequine did not exhibit reactivity. The coexisting chlorine ions and sulfate ions in the water slightly facilitated the oxidation of FQs by NaClO, while humic acid was inhibitable to their degradation. The bromide ions promoted degradation of CIP and LOM, but restrained oxidation of OFL and ENR. By analysis of liquid chromatography with tandem mass spectrometry (LC-MS/MS), eight kinds of emerging brominated disinfection byproducts (Br-DBPs) caused by FQS were primarily identified in the chlorinated synthetic marine culture water. Through density functional theory calculation, the highest-occupied molecular orbital (HOMO) and the lowest-unoccupied molecular orbital (LUMO) characteristic as well as the charge distribution of the FQs were obtained to clarify transformation mechanisms. Their formation involved decarboxylation, ring-opening/closure, dealkylation and halogenation. Chlorine substitution occurred on the ortho-position of FQs's N4 and bromine substitution occurred on C8 position. The piperazine ring containing tertiary amine was comparatively stable, while this moiety with a secondary amine structure would break down during chlorination. Additionally, logKow and logBAF of transformation products were calculated by EPI-SuiteTM to analyze their bioaccumulation. The values indicated that Br-DBPs are easier to accumulate in the aquatic organism relative to their chloro-analogues and parent compounds.},
	annote = {no-access},
	author = {Zihan Pan and Yunjie Zhu and Min Wei and Yuanyuan Zhang and Kefu Yu},
	date-added = {2021-04-21 17:34:00 -0400},
	date-modified = {2021-04-21 17:34:09 -0400},
	doi = {https://doi.org/10.1016/j.jes.2020.09.013},
	issn = {1001-0742},
	journal = {Journal of Environmental Sciences},
	keywords = {FQs, Marine aquaculture water, NaClO, Br-DBPs, Bioaccumulation},
	pages = {170-184},
	title = {Interactions of fluoroquinolone antibiotics with sodium hypochlorite in bromide-containing synthetic water: Reaction kinetics and transformation pathways},
	url = {https://www.sciencedirect.com/science/article/pii/S1001074220303788},
	volume = {102},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1001074220303788},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jes.2020.09.013}}

@article{IVANKOVIC2021125554,
	abstract = {Understanding and acquiring knowledge about the adsorption of pharmaceuticals on carbon-based nanomaterials (CNMs) is imperative to the chemical engineering applications of CNMs, as well as to risk assessment and pollution control of both CNMs and pharmaceuticals. A computational assessment of the mechanism and thermodynamics of the adsorption of 18 most common pharmaceuticals (acetaminophen, acetylsalicylic acid, atenolol, caffeine, carbamazepine, clofibric acid, diclofenac, fenofibric acid, fluoxetine, gemfibrozil, ibuprofen, ketoprofen, naproxen, phenazone, primidone, propranolol, salicylic acid, tramadol) on four different CNMs (pristine/functionalised graphene and carbon nanotube) in two different solvents (water and n-octanol) was provided. We show that the adsorption of pharmaceuticals on pristine CNMs is controlled by dispersion forces, π-interactions and hydrophobic interaction. On the other hand, adsorption on functionalised CNMs is controlled by hydrogen bonding and Coulombic interactions. Furthermore, we demonstrate how functionalization of CNM, CNM curvature and background solution properties modulate the intensity of non-covalent interactions and their contribution towards adsorption free energy. With this knowledge, we pinpoint functionalised graphene at environmental pH as the most effective setting for the removal of a given set of pharmaceuticals from water and wastewater. Finally, we show that CNMs may transport pharmaceuticals into living organisms and release them in nonpolar mediums such as cellular membranes and fat cells.},
	annote = {cite-code},
	author = {Klaudija Ivankovi{\'c} and Matej Kern and Marko Ro{\v z}man},
	date-added = {2021-04-21 17:31:15 -0400},
	date-modified = {2021-04-21 17:31:36 -0400},
	doi = {https://doi.org/10.1016/j.jhazmat.2021.125554},
	issn = {0304-3894},
	journal = {Journal of Hazardous Materials},
	keywords = {Density functional theory, Water and wastewater treatment, Environmental fate, Solvent polarity, Desorption},
	pages = {125554},
	title = {Modelling of the adsorption of pharmaceutically active compounds on carbon-based nanomaterials},
	url = {https://www.sciencedirect.com/science/article/pii/S0304389421005173},
	volume = {414},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0304389421005173},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jhazmat.2021.125554}}

@article{KHURANA2021116023,
	abstract = {Supramolecularly assembled building blocks, especially those based on π stacked organic or inorganic redox active materials have found encouraging applications in recent years due to their electron-accepting nature and easy structural manipulations. In this regard, by employing various spectroscopic, thermodynamic and imaging measurements we establish the generation, stabilization and in situ reaction of a novel supramolecularly supported emissive radical anions through host--guest interaction of N, {\'N}-bis[2-(2-aminoethyl)benzimidazolyl] naphthalene diimide (BzNDI) with Cucubit[n]uril (CB7 and CB8) macrocycles in aqueous medium. While the CB7 and CB8 hosts revealed distinct interactions with the BzNDI, the CB8 complexation displayed a novel excimer emission band in the 523 nm region, which originated from dimeric inclusion of BzNDI dyes in to the larger CB8 cavity. These CB7/CB8 stabilized BzNDI complexes undergo photoinduced electron transfer process to generate respective radical anions. These transient radical anions held in the cucurbituril nanocavities displayed characteristic emission spectra in the visible region and longer lived (τav ~ 6.5 ns) radical excited states and the radical anions are found to be reversible to their parent complex under ambient condition in ~1--2 h. This dynamic stability window of the radical anions has been used for the in situ reduction of Au3+ to generate stable AuNPs. It is noteworthy that this chemistry was not observed with BzNDI in the absence of CB7/CB8 host interaction. We foresee that the demonstrated stimuli responsive supramolecular approach has the potential for the controlled assembly of smart materials, radical polymerization, molecular electronics and other gated radical induced reactions.},
	annote = {no-access, mozyme},
	author = {Raman Khurana and Jyotirmayee Mohanty and Nilotpal Barooah and Achikanath C. Bhasikuttan},
	date-added = {2021-04-21 17:30:45 -0400},
	date-modified = {2021-04-22 12:12:51 -0400},
	doi = {https://doi.org/10.1016/j.molliq.2021.116023},
	issn = {0167-7322},
	journal = {Journal of Molecular Liquids},
	keywords = {Naphthalenediimide, Cucurbiturils, Host-guest complexes, Excimer emission, Anion radical emission, Gold nanoparticles},
	pages = {116023},
	title = {Photoinduced emissive naphthalenediimide radical anion in the confinement of cucurbituril nanocavity; in situ generation of gold nanoparticles},
	url = {https://www.sciencedirect.com/science/article/pii/S0167732221007509},
	volume = {334},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0167732221007509},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molliq.2021.116023}}

@article{doi:10.1080/07391102.2021.1905559,
	annote = {mozyme, cite-model, cite-code},
	author = {Alexander M. Andrianov and Grigory I. Nikolaev and Nikita A. Shuldov and Ivan P. Bosko and Arseny I. Anischenko and Alexander V. Tuzikov},
	date-added = {2021-04-20 13:28:49 -0400},
	date-modified = {2021-04-20 13:30:03 -0400},
	doi = {10.1080/07391102.2021.1905559},
	eprint = {https://doi.org/10.1080/07391102.2021.1905559},
	journal = {Journal of Biomolecular Structure and Dynamics},
	note = {PMID: 33855929},
	number = {0},
	pages = {1-19},
	publisher = {Taylor & Francis},
	title = {Application of deep learning and molecular modeling to identify small drug-like compounds as potential HIV-1 entry inhibitors},
	url = {https://doi.org/10.1080/07391102.2021.1905559},
	volume = {0},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1080/07391102.2021.1905559}}

@article{preprint,
	author = {Lei Jin and Yu chen and Wenge Yang},
	date-added = {2021-04-20 13:25:23 -0400},
	date-modified = {2021-04-20 13:27:13 -0400},
	doi = {10.21203/rs.3.rs-403119/v1},
	journal = {BMC Microbiology},
	title = {Structural Insight Into Aeromonas Hydrophila AHL Synthase AhyI Driving Acyl-ACP Selective Recognition},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.21203/rs.3.rs-403119/v1}}

@article{Suno:2021uc,
	abstract = {We evaluate stability of cesium (Cs) and other alkali-metal cation complexes of lichen metabolites in both gas and aqueous phases to discuss why lichens can retain radioactive Cs in the thalli over several years. We focus on oxalic acid, (+)-usnic acid, atranorin, lecanoric acid, and protocetraric acid, which are common metabolite substances in various lichens including, e.g., Flavoparmelia caperata and Parmotrema tinctorum retaining Cs in Fukushima, Japan. By performing quantum chemical calculations, their gas-phase complexation energies and aqueous-solution complexation free energies with alkali-metal cations are computed for their neutral and deprotonated cases. Consequently, all the molecules are found to energetically favor cation complexations and the preference order is Li{\$}{\$}\^{}+>{\$}{\$}Na{\$}{\$}\^{}+>{\$}{\$}K{\$}{\$}\^{}+>{\$}{\$}Rb{\$}{\$}\^{}+>{\$}{\$}Cs{\$}{\$}\^{}+{\$}{\$}for all conditions, indicating no specific Cs selectivity but strong binding with all alkali cations. Comparing complexation stabilities among these metabolites, lecanoric and protocetraric acids seen in medullary layer are found to keep higher affinity in their neutral case, while (+)-usnic acid and atranorin in upper cortex exhibit rather strong affinity only in deprotonated cases through forming stable six atoms'ring containing alkali cation chelated by two oxygens. These results suggest that the medullary layer can catch all alkali cations in a wide pH range around the physiological one, while the upper cortex can effectively block penetration of metal ions when the metal stress grows. Such insights highlight a physiological role of metabolites like blocking of metal-cation migrations into intracellular tissues, and explain long-term retention of alkali cations including Cs in lichens containing enough such metabolites to bind them.},
	annote = {cite-model},
	author = {Suno, Hiroya and Machida, Masahiko and Dohi, Terumi and Ohmura, Yoshihito},
	da = {2021/04/15},
	date-added = {2021-04-20 13:16:27 -0400},
	date-modified = {2021-04-20 13:18:03 -0400},
	doi = {10.1038/s41598-021-87617-w},
	id = {Suno2021},
	isbn = {2045-2322},
	journal = {Scientific Reports},
	number = {1},
	pages = {8228},
	title = {Quantum chemical calculation studies toward microscopic understanding of retention mechanism of Cs radioisotopes and other alkali metals in lichens},
	ty = {JOUR},
	url = {https://doi.org/10.1038/s41598-021-87617-w},
	volume = {11},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1038/s41598-021-87617-w}}

@article{doi:10.1142/S2737416521500046,
	abstract = { The new coronavirus (COVID-19) is a viral disease that was classified as a pandemic situation on a global scale in early 2020. Severe Acute Respiratory Syndrome (SARS-CoV)-2 has the enzyme Mpro, until then, best characterized as an important biological target for intracellular viral replication. To investigate the interactions between curcumins and other compounds derived from cinnamic acid with the SARS-CoV-2 Mpro protease as well as to infer their physicochemical and drug-like properties, four natural curcumins and eight related compounds were selected for in silico screening, of molecular docking with the biological target Mpro, to suggest a therapeutic method associated with antiSARS-CoV-2 drugs, such as anakinra, azithromycin, baricitinib, hydroxychloroquine and remdesivir. All curcumins and related compounds can act as synergistic inhibitors of the main viral protein in SARS-CoV-2. The curcumins and other compound ligands showed similar interactions with the enzyme comparable to the control ligands. The ligands capsaicin, dehydrozingerol, dibenzoylmethane and isoeugenol stand out, due to their strong interactions. Among the compounds tested in this study, capsaicin, an alkaloid that is obtained from the fruits of plants of the genus Capsicum, showed significant activity in terms of its potential to inhibit SARS-CoV-2 viral replication. },
	author = {Alves, Daniela Ribeiro and da Rocha, Matheus Nunes and de Sousa, Dami{\~a}o Sampaio and Oliveira, Iris Cristina Maia and Marinho, Marcia Machado and de Morais, Selene Maia and Marinho, Emmanuel Silva},
	date-added = {2021-04-19 00:38:19 -0400},
	date-modified = {2021-04-19 00:38:19 -0400},
	doi = {10.1142/S2737416521500046},
	eprint = {https://doi.org/10.1142/S2737416521500046},
	journal = {Journal of Computational Biophysics and Chemistry},
	number = {01},
	pages = {53-70},
	title = {Virtual Screening of Natural Curcumins and Related Compounds Against SARS-CoV-2},
	url = {https://doi.org/10.1142/S2737416521500046},
	volume = {20},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1142/S2737416521500046}}

@article{STEFANELLO2021114729,
	abstract = {This study synthesized and characterized the DNA/HSA properties of a new series of 12 examples of 4-(alkyl/aryl)-1-(spiro[chroman-2,1′-cycloalkan]-4-yl)-1H-1,2,3-triazoles (SCTz), in which alkyl = CH3(CH2)5 and aryl = C6H5, 4-NH2C6H4, 3-OCH3C6H4 (47--95% yield) by regioselective Copper-Catalyzed Azide--Alkyne Cycloaddition (CuAAC) reaction. Additioanally, single crystal X-ray diffraction (SC-XRD) analysis was carried out and the SC-XRD data enabled a broad molecular analysis using QTAIM and MEP analysis. Absorption UV--Vis properties of SCTz series were investigated and all derivatives absorb in the UV region and no are observed emission fluorescence in solution. The DNA-binding assays (UV--Vis analysis) showed that the all spiroderivatives demonstrated strong binding forces to CT-DNA. The Stern-Volmer quenching constants (KSV) of SCTz were calculated and derivatives containing the OCH3 group competed more strongly with DNA minor grooves, followed by the increasing general order of (KSV): EB-DNA < DAPI-DNA. Additionally, the high values observed for the bimolecular quenching constant rate (kq) indicated a static interaction between spiroderivatives and DNA in all cases. Finally, the HSA-binding experiments and molecular docking studies for the new spiroderivatives were determined and quenching (KSV) and quenching rate (kq) constants values obtained for the SCTz suggest good interaction between HSA and derivatives, probably by static mechanism, forming HSA:compound adduct in the ground state.},
	annote = {no-access},
	author = {Felipe S. Stefanello and Yuri G. Kappenberg and Alex Ketzer and Steffany Z. Franceschini and Paulo R.S. Salbego and Thiago V. Acunha and Pablo A. Nogara and Jo{\~a}o B.T. Rocha and Marcos A.P. Martins and Nilo Zanatta and Bernardo A. Iglesias and Helio G. Bonacorso},
	date-added = {2021-04-19 00:32:00 -0400},
	date-modified = {2021-04-19 00:32:07 -0400},
	doi = {https://doi.org/10.1016/j.molliq.2020.114729},
	issn = {0167-7322},
	journal = {Journal of Molecular Liquids},
	keywords = {CuAAC reactions, Triazoles, DNA-binding, HSA-binding},
	pages = {114729},
	title = {New 1-(Spiro[chroman-2,1′-cycloalkan]-4-yl)-1H-1,2,3-Triazoles: Synthesis, QTAIM/MEP analyses, and DNA/HSA-binding assays},
	url = {https://www.sciencedirect.com/science/article/pii/S0167732220369713},
	volume = {324},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0167732220369713},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molliq.2020.114729}}

@inbook{doi:https://doi.org/10.1002/9783527826186.ch6,
	abstract = {Summary This chapter covers the emerging utilization of organocatalytic methodologies in industrial settings directed at the large-scale preparation of enantioenriched amines and N-heterocycles. First, some selected manufacturing processes, based on organocatalytic stereodetermining steps, are commented concisely. Despite the generally high catalyst loadings required, these examples show that the relatively low cost of organic catalysts makes the development of cost-effective industrial routes possible. Then, three case studies (pregabalin, the bicyclic core of telaprevir, and 5-(trifluoromethyl)-2-isoxazolines) are discussed. These chiral targets have been approached through a variety of enantioselective strategies, among which the organocatalytic ones stand out for their versatility and potential for scale-up. Recent applications of organocatalysis in industrial settings are not restricted to a single activation mode or a class of catalysts. They encompass the whole catalyst and reaction repertoire typical of this relatively novel catalytic approach to asymmetric synthesis. Asymmetric organocatalysis proves to be, therefore, a useful and versatile synthetic tool for the industrial preparation of chiral compounds.},
	author = {Bernardi, Luca and Carlone, Armando and Fini, Francesco},
	booktitle = {Methodologies in Amine Synthesis},
	chapter = {6},
	date-added = {2021-04-19 00:28:39 -0400},
	date-modified = {2021-04-19 00:28:39 -0400},
	doi = {https://doi.org/10.1002/9783527826186.ch6},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/9783527826186.ch6},
	isbn = {9783527826186},
	keywords = {Active pharmaceutical ingredient, amine, asymmetric synthesis, chirality, enantioselectivity, heterocycle, industrialization, organocatalysis, scale-up},
	pages = {187-241},
	publisher = {John Wiley & Sons, Ltd},
	title = {Industrial Relevance of Asymmetric Organocatalysis in the Preparation of Chiral Amine Derivatives},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/9783527826186.ch6},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/9783527826186.ch6},
	Bdsk-Url-2 = {https://doi.org/10.1002/9783527826186.ch6}}

@article{ma14051059,
	abstract = {Carbon is one of the most abundant elements on Earth. In addition to the well-known crystallographic modifications such as graphite and diamond, other allotropic carbon modifications such as graphene-based nanomaterials and carbon nanotubes have recently come to the fore. These carbon nanomaterials can be designed to help deliver or target drugs more efficiently and to innovate therapeutic approaches, especially for cancer treatment, but also for the development of new diagnostic agents for malignancies and are expected to help combine molecular imaging for diagnosis with therapies. This paper summarizes the latest designed drug delivery nanosystems based on graphene, graphene quantum dots, graphene oxide, reduced graphene oxide and carbon nanotubes, mainly for anticancer therapy.},
	annote = {no-calc},
	article-number = {1059},
	author = {Jampilek, Josef and Kralova, Katarina},
	date-added = {2021-04-19 00:25:54 -0400},
	date-modified = {2021-04-19 00:26:39 -0400},
	doi = {10.3390/ma14051059},
	issn = {1996-1944},
	journal = {Materials},
	number = {5},
	pubmedid = {33668271},
	title = {Advances in Drug Delivery Nanosystems Using Graphene-Based Materials and Carbon Nanotubes},
	url = {https://www.mdpi.com/1996-1944/14/5/1059},
	volume = {14},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/1996-1944/14/5/1059},
	Bdsk-Url-2 = {https://doi.org/10.3390/ma14051059}}

@article{NGUYEN2021113118,
	abstract = {Isomerization reaction of fluoranthene forming aceanthrylene was investigated using density functional theory (DFT). Geometrical structures and scaled vibrational frequencies of all species and thermodynamic properties including standard reaction enthalpies ΔrH$\,^{\circ}$(T) and Gibbs free energies ΔrG$\,^{\circ}$(T) were calculated at a wide range of temperature from 298 to 2500 K at the B97D3/6-311++G(3df,2p)//B97D3/6-311++G(d,p) level of theory. Consequently, the fluoranthene isomerization is initiated via two pathways, either by hydrogen 1,2-shift or carbon 1,2-shift reactions with reaction barrier of 356.6 and 393.6 kJ mol−1. Also, the co-existence of aceanthrylene and acephenanthrylene was observed with the corresponding ΔrH$\,^{\circ}$(0 K) of 28.5 and 53.7 kJ mol−1. Kinetic calculations for the initiative step confirm that in comparison with the carbon 1,2-shift mechanism the hydrogen 1,2-shift mechanism is always predominant. However, as shown by the kinetic calculations, these reactions are not relevant under flame conditions. It may need to find other reaction pathways explaining the conversion of these two intermediate species to pyrene.},
	annote = {no-access},
	author = {Thanh-Binh Nguyen and Dorra Khiri and Sonia Taamalli and Laurent Gasnot and Florent Louis and Abderrahman {El Bakali} and Duy Quang Dao},
	date-added = {2021-04-19 00:25:13 -0400},
	date-modified = {2021-04-19 00:25:27 -0400},
	doi = {https://doi.org/10.1016/j.comptc.2020.113118},
	issn = {2210-271X},
	journal = {Computational and Theoretical Chemistry},
	keywords = {Isomerization, PAHs, Potential energy surface, Reaction mechanisms, Kinetic calculations},
	pages = {113118},
	title = {A theoretical study of the potential energy surface for the isomerization reaction of fluoranthene to aceanthrylene: Implications for combustion chemistry},
	url = {https://www.sciencedirect.com/science/article/pii/S2210271X20304187},
	volume = {1196},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S2210271X20304187},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.comptc.2020.113118}}

@article{D1CP00898F,
	abstract = {We report on the noncovalent intermolecular interactions established between the polycyclic aromatic hydrocarbons phenanthrene and phenanthridine with water. Such noncovalent interactions involving extended aromatic systems and water molecules are ubiquitous in a variety of chemical and biological systems. Our study provides spectroscopic results on simple model systems to understand the impact that an extended aromatic surface and the presence of a heteroatom have on the nature of the noncovalent interactions established with the solvent. Microhydrated phenanthrene and phenanthridine clusters with up to three water molecules have been observed and unambiguously characterised by means of broadband rotational spectroscopy and quantum chemical calculations. The presence of a nitrogen atom in the backbone of phenanthridine remarkably affects the geometries of the water clusters and the interaction networks at play{,} with O--H···N and C--H···O interactions becoming preferred in the phenanthridine-water clusters over the O--H···π interactions seen in the phenanthrene-water clusters. The presence of this heteroatom induces nuclear quadrupole coupling{,} which was used to understand the cooperativity effects found with increasing cluster size. Our results provide important insight to draw a more complete picture of the noncovalent interactions involving solvent molecules and aromatic systems larger than benzene{,} and they can be significant to enhance our understanding of the aromatic-polar interactions at play in a myriad of chemical and biological contexts.},
	annote = {cite-code, cite-model},
	author = {Loru, Donatella and Steber, Amanda L and Pinacho, Pablo and Gruet, S{\'e}bastien and Temelso, Berhane and Rijs, Anouk and P{\'e}rez, Crist{\'o}bal and Schnell, Melanie},
	date-added = {2021-04-19 00:23:10 -0400},
	date-modified = {2021-04-19 00:24:35 -0400},
	doi = {10.1039/D1CP00898F},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {-},
	publisher = {The Royal Society of Chemistry},
	title = {How does the composition of a PAH influence its microsolvation? A rotational spectroscopy study of the phenanthrene-water and phenanthridine-water clusters},
	url = {http://dx.doi.org/10.1039/D1CP00898F},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D1CP00898F}}

@article{1,
	annote = {cite-code, foreign},
	author = {张莉莉, 李艳, 高 静},
	date-added = {2021-04-19 00:18:46 -0400},
	date-modified = {2021-04-19 00:21:39 -0400},
	doi = {10.11949/0438-1157.20201412},
	eid = {1},
	journal = {化工学报},
	numpages = {0},
	pages = {1},
	publisher = {化工学报},
	title = {<b>热可逆离子液体-低共熔溶剂双水相体系的相行为及理化特性研究</b>},
	url = {http://www.hgxb.com.cn/CN/abstract/article_21791.shtml},
	year = {2021},
	Bdsk-Url-1 = {http://www.hgxb.com.cn/CN/abstract/article_21791.shtml},
	Bdsk-Url-2 = {https://doi.org/10.11949/0438-1157.20201412}}

@article{Lemfack:2021ti,
	abstract = {Classical terpenoid biosynthesis involves the cyclization of the linear prenyl pyrophosphate precursors geranyl-, farnesyl-, or geranylgeranyl pyrophosphate (GPP, FPP, GGPP) and their isomers, to produce a huge number of natural compounds. Recently, it was shown for the first time that the biosynthesis of the unique homo-sesquiterpene sodorifen by Serratia plymuthica 4Rx13 involves a methylated and cyclized intermediate as the substrate of the sodorifen synthase. To further support the proposed biosynthetic pathway, we now identified the cyclic prenyl pyrophosphate intermediate pre-sodorifen pyrophosphate (PSPP). Its absolute configuration (6R,7S,9S) was determined by comparison of calculated and experimental CD-spectra of its hydrolysis product and matches with those predicted by semi-empirical quantum calculations of the reaction mechanism. In silico modeling of the reaction mechanism of the FPP C-methyltransferase (FPPMT) revealed a SN2 mechanism for the methyl transfer followed by a cyclization cascade. The cyclization of FPP to PSPP is guided by a catalytic dyad of H191 and Y39 and involves an unprecedented cyclopropyl intermediate. W46, W306, F56, and L239 form the hydrophobic binding pocket and E42 and H45 complex a magnesium cation that interacts with the diphosphate moiety of FPP. Six additional amino acids turned out to be essential for product formation and the importance of these amino acids was subsequently confirmed by site-directed mutagenesis. Our results reveal the reaction mechanism involved in methyltransferase-catalyzed cyclization and demonstrate that this coupling of C-methylation and cyclization of FPP by the FPPMT represents an alternative route of terpene biosynthesis that could increase the terpenoid diversity and structural space.},
	annote = {gui=moe, cite-code, cite-model},
	author = {Lemfack, Marie Chantal and Brandt, Wolfgang and Kr{\"u}ger, Katja and Gurowietz, Alexandra and Djifack, Jacky and Jung, Jan-Philip and Hopf, Marius and Noack, Heiko and Junker, Bj{\"o}rn and von Reu{\ss}, Stephan and Piechulla, Birgit},
	da = {2021/02/04},
	date-added = {2021-04-19 00:16:23 -0400},
	date-modified = {2021-04-19 00:16:49 -0400},
	doi = {10.1038/s41598-021-82521-9},
	id = {Lemfack2021},
	isbn = {2045-2322},
	journal = {Scientific Reports},
	number = {1},
	pages = {3182},
	title = {Reaction mechanism of the farnesyl pyrophosphate C-methyltransferase towards the biosynthesis of pre-sodorifen pyrophosphate by Serratia plymuthica 4Rx13},
	ty = {JOUR},
	url = {https://doi.org/10.1038/s41598-021-82521-9},
	volume = {11},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1038/s41598-021-82521-9}}

@article{D0NJ06319C,
	abstract = {A new set of pyridine-3-carbonitriles (3a--v) conjugated with various five-membered ring systems at pyridinyl C-6 were designed and synthesized as vasorelaxant active agents. The majority of the new target derivatives exhibited noteworthy vasodilation efficacy and compounds 3b{,} 3k{,} 3l{,} 3m{,} 3o{,} 3p{,} 3s{,} 3u and 3v were the most potent analogues with IC50 values = 220.7{,} 256.7{,} 164.1{,} 252.2{,} 229.8{,} 265.2{,} 247.9{,} 239.1 and 159.8 μM{,} respectively{,} which were superior to that of prazosin hydrochloride (IC50 = 272.8 μM). Moreover{,} 3b{,} 3l{,} 3o and 3v displayed significant α1-adrenergic receptor (α1-AR) blocking efficiency ranging from 65.38 to 87.86% compared with 89.34% for prazosin hydrochloride. Furthermore{,} a 2D-QSAR study and 3D-pharmacophore model were introduced to carry out compare-fit study for the designed molecules with the generated hypothesis and creating a statistically significant model.},
	annote = {gui=codessa, dubious, qsar},
	author = {Srour, Aladdin M. and Dawood, Dina H. and Saleh, Dalia O.},
	date-added = {2021-04-19 00:13:39 -0400},
	date-modified = {2021-04-19 00:16:00 -0400},
	doi = {10.1039/D0NJ06319C},
	journal = {New J. Chem.},
	pages = {-},
	publisher = {The Royal Society of Chemistry},
	title = {Synthesis{,} 3D-pharmacophore modelling and 2D-QSAR study of new pyridine-3-carbonitriles as vasorelaxant active agents},
	url = {http://dx.doi.org/10.1039/D0NJ06319C},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0NJ06319C}}

@article{MIYOSHI2021109992,
	abstract = {Three-dimensional grain growth behaviors under anisotropic (misorientation-dependent) grain boundary energy and mobility are investigated via phase-field simulations. Based on a multi-phase-field model and parallel graphics-processing unit computing on a supercomputer, very large-scale simulations with more than three million grains are achieved, enabling reliable statistical evaluation of anisotropic grain growth. The anisotropic boundary properties are introduced by the classical Read-Shockley and sigmoidal models; the threshold misorientation angle, Δθh, included in these models is used as a quantity to determine the anisotropy strength of the system. Systematic simulations are performed for different Δθh values, through which the correlations between the anisotropy strength and grain growth characteristics such as grain size and misorientation distributions are examined. The obtained results show that anisotropic grain growth reaches the steady-state regime irrespective of the Δθh value. However, the kinetics and microstructural morphology during the steady-state growth are largely dependent on Δθh. Furthermore, by comparison with the simulated results, the applicability of analytical grain growth theories to anisotropic systems are tested. The tests reveal that the steady-state microstructure in anisotropic growth cannot be well captured by the existing theories, which is likely because the basic assumptions of the theories do not hold for anisotropic systems.},
	annote = {no-calc},
	author = {Eisuke Miyoshi and Tomohiro Takaki and Shinji Sakane and Munekazu Ohno and Yasushi Shibuta and Takayuki Aoki},
	date-added = {2021-04-19 00:12:25 -0400},
	date-modified = {2021-04-19 00:13:01 -0400},
	doi = {https://doi.org/10.1016/j.commatsci.2020.109992},
	issn = {0927-0256},
	journal = {Computational Materials Science},
	keywords = {Microstructure, Grain growth, Grain boundary energy, Grain boundary mobility, Phase-field simulation},
	pages = {109992},
	title = {Large-scale phase-field study of anisotropic grain growth: Effects of misorientation-dependent grain boundary energy and mobility},
	url = {https://www.sciencedirect.com/science/article/pii/S0927025620304833},
	volume = {186},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0927025620304833},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.commatsci.2020.109992}}

@article{https://doi.org/10.1002/jccs.202000158,
	abstract = {Abstract The reaction of isatin with the Ampicillin gave the new compound: (6R)-3,3-dimethyl-7-oxo-6-(2-(([E]-2-oxoindolin-3-ylidene)amino)-2-phenylacetamido)-4-thia-1-azabicyclo[3.2.0]hept -ane-2-carboxylic acid (HAI). The new complexes derived from HAI and Co(II), Ni(II), Cu(II), Eu(III), and Gd(III) were obtained in pure form. The obtained compounds were characterized by elemental analysis, FTIR, UV--Vis, Fluorescence, 1HNMR, Mass spectra, DTA, TGA, Magnetic susceptibility, X-ray, AAS, and the conductivity of 0.001 M in DMSO. The obtained data indicated the formation of the target complexes: [Co(HAI)(H2O)(NO3)]NO3.4H2O, [Ni(AI)(H2O)2]Cl.2H2O, [Cu(AI)]Cl.H2O, [Eu(AI)(H2O)Cl]Cl.5H2O and [Gd(AI)(H2O)(NO3)]NO3.3H2O. The ligation sites were predicted from the guide of the FTIR and thermal analysis meanwhile the stereochemistry was proved by the UV--Vis and magnetic moment. Co(II) and Ni(II) gave an octahedral structure while Cu(II) gave a square planar form. Molecular modeling, molecular mechanics, and DFT calculations were carried out for the synthesized compounds. The active lone pair and surface properties were obtained and discussed in the silico level. The x-ray analysis indicates the nanoparticle behavior of the Cu-AI complex with a monoclinic structure. The interactions of the synthesized complexes with FM-DNA moiety were investigated through spectrometric titration (UV--vis. spectra) and by using fluorescence spectroscopy. The modes and binding affinities were evaluated and discussed using Benesi--Hildebrand method. Antimicrobial activities of the synthesized compounds have been screened using the disc diffusion method. HAI and Cu-AI gave activity exceeded the Ampicillin. The docking work was carried using the targeting protein of Escherichia coli FabH (PDB code: 1HNJ). The obtained binding energy was compared and discussed in terms of the in vitro studies.},
	author = {Abbas, Abbas M. and Fisal, Sara R. and Orabi, Adel S.},
	date-added = {2021-04-19 00:11:16 -0400},
	date-modified = {2021-04-19 00:11:16 -0400},
	doi = {https://doi.org/10.1002/jccs.202000158},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jccs.202000158},
	journal = {Journal of the Chinese Chemical Society},
	keywords = {1HNJ, antibiotic, docking, FM-DNA, in silico, in vitro, nanoparticle},
	number = {1},
	pages = {131-149},
	title = {Enhancement of the biochemical activity of some market antibiotics by chemical modification: Synthesis, characterization, and biochemical evaluation},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000158},
	volume = {68},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jccs.202000158},
	Bdsk-Url-2 = {https://doi.org/10.1002/jccs.202000158}}

@article{ijms22052330,
	abstract = {A priority of modern agriculture is to use novel and environmentally friendly plant-growth promoter compounds to increase crop yields and avoid the indiscriminate use of synthetic fertilizers. Brassinosteroids are directly involved in the growth and development of plants and are considered attractive candidates to solve this problem. Obtaining these metabolites from their natural sources is expensive and cumbersome since they occur in extremely low concentrations in plants. For this reason, much effort has been dedicated in the last decades to synthesize brassinosteroids analogs. In this manuscript, we present the synthesis and characterization of seven steroidal carbamates starting from stigmasterol, β-sitosterol, diosgenin and several oxygenated derivatives of it. The synthesis route for functionalization of diosgenin included epoxidation and epoxy opening reactions, reduction of carbonyl groups, selective oxidation of hydroxyl groups, among others. All the obtained compounds were characterized by 1H and 13C NMR, HRMS, and their melting points are also reported. Rice lamina inclination test performed at different concentrations established that all reported steroidal carbamates show plant-growth-promoting activity. A molecular docking study evaluated the affinity of the synthesized compounds towards the BRI1-BAK1 receptor from Arabidopsis thaliana and three of the docked compounds displayed a binding energy lower than brassinolide.},
	annote = {gui=chem3d},
	article-number = {2330},
	author = {Pacheco, Daylin Fern{\'a}ndez and Gonz{\'a}lez Ceballos, Leonardo and Castro, Armando Zaldo and Conde Gonz{\'a}lez, Marcos R. and Gonz{\'a}lez de la Torre, Laura and Rostgaard, Lia P{\'e}rez and Espinoza, Luis and D{\'\i}az, Katy and Olea, Andr{\'e}s F. and Coll Garc{\'\i}a, Yamilet},
	date-added = {2021-04-19 00:08:08 -0400},
	date-modified = {2021-04-19 00:08:50 -0400},
	doi = {10.3390/ijms22052330},
	issn = {1422-0067},
	journal = {International Journal of Molecular Sciences},
	number = {5},
	pubmedid = {33652675},
	title = {Synthesis of New Steroidal Carbamates with Plant-Growth-Promoting Activity: Theoretical and Experimental Evidence},
	url = {https://www.mdpi.com/1422-0067/22/5/2330},
	volume = {22},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/1422-0067/22/5/2330},
	Bdsk-Url-2 = {https://doi.org/10.3390/ijms22052330}}

@article{BARBOSA2021107820,
	abstract = {In this paper, we report structural, electronic and optical properties of cubane (C8H8) and cubanoids (cubane-like molecules) using Density Functional Theory (DFT). The cubanoids are cubanes for which Carbon atoms have been substituted by Nitrogen (N), Phosphorus (P), Boron (B), Silicon (Si), Arsenic (As), Antimony (Sb) or Bismuth (Bi) atoms. These molecules presented exceptional stability with several different symmetry point groups, being the majority Td. All calculated vibrational frequencies are positive for any studied molecules indicating that all these structures are in a stable state. The HOMO-LUMO gaps and DOS were calculated converged towards to values between 1.87 eV and 5.61 eV, actually showing promising electronic properties (Just for comparison, the cubane energy gap is 7.50 eV). The optical absorptions were also calculated for the cubanoid structure using the Time-Dependent Density Functional Theory (TD-DFT). Their dependence on the wavelength is analyzed, where five of theses structures absorb on the visible region. Finally, the extrapolation of thermodynamic properties indicates that these cubanoid could be potentially synthesized spontaneously, where four structures, the synthesis would occur for temperatures below 400 K, while for Si4Bi4H4 structure, the synthesis would occur at room temperature.},
	author = {L.S. Barbosa and E. Moreira and A.R. Lopes and A.L.A. Fonseca and D.L. Azevedo},
	date-added = {2021-04-19 00:07:45 -0400},
	date-modified = {2021-04-19 00:07:45 -0400},
	doi = {https://doi.org/10.1016/j.jmgm.2020.107820},
	issn = {1093-3263},
	journal = {Journal of Molecular Graphics and Modelling},
	keywords = {Cubane, Cubanoid, DFT and TD-DFT methods, Optoelectronic properties, Thermodynamic properties},
	pages = {107820},
	title = {Cubane and cubanoid: Structural, optoelectronic and thermodynamic properties from DFT and TD-DFT method},
	url = {https://www.sciencedirect.com/science/article/pii/S1093326320306094},
	volume = {103},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1093326320306094},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jmgm.2020.107820}}

@article{9352491,
	abstract = {We performed a quantitative study using a trap-limited conduction method to correlate the density of localized states with the performance of Sm<sub>2</sub>O<sub>3</sub>- and HfO<sub>2</sub>-gated metal-oxide thin-film transistors (TFTs) fabricated at room temperature. We found that TFT performance with a Sm<sub>2</sub>O<sub>3</sub> gate dielectric exceeds that with a HfO<sub>2</sub> gate dielectric. Sm<sub>2</sub>O<sub>3</sub>-gated TFTs with an In-Ga-Zn-O (In-Zn-O) channel show a saturation mobility of 57.1 (114.9) cm<sup>2</sup>V<sup>-1</sup>s<sup>-1</sup>, effective threshold voltage of 0.9 (1.6) V, and subthreshold swing of 0.116 (0.256) Vdec<sup>-1</sup>. Based on a trap-limited conduction model, the improved performance correlates with the lower density of localized states in the tail and deep regions. A lower density of tail states leads to higher mobility, and the lower density of deep states tends to reduce both the threshold voltage and the subthreshold swing. Using semi-empirical quantum chemistry simulations, we show that the decrease in the number of localized states is associated with the inherent characteristics of Sm cations, due to their lower electropositivity and larger ionic radius compared to Hf, which leads to less ionic distortion in the channel.},
	annote = {cite-code, cite-model},
	author = {M. {Januar} and C. W. {Cheng} and W. -K. {Lin} and V. {Vito} and M. -C. {Wu} and S. -T. {Chang} and K. -C. {Liu}},
	date-added = {2021-04-19 00:03:41 -0400},
	date-modified = {2021-04-19 00:05:19 -0400},
	doi = {10.1109/TNANO.2021.3058408},
	issn = {1941-0085},
	journal = {IEEE Transactions on Nanotechnology},
	keywords = {Logic gates;Dielectrics;Thin film transistors;Threshold voltage;Substrates;Voltage measurement;Transistors;trap-limited conduction;field-effect performance;the density of states;room-temperature TFT;high dielectrics;Sm 2 O 3},
	pages = {1-1},
	title = {Correlating the density of trap-states and the field-effect performance in metal-oxide thin-film transistors with high-k gate dielectrics via a trap-limited conduction method},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1109/TNANO.2021.3058408}}

@article{PEREZMELLOR2021116590,
	abstract = {The protonated cyclo (LTyr-LPro) and cyclo (LTyr-DPro) dipeptides based on a diketopiperazine (DKP) ring are studied by tandem mass spectrometry in a Fourier transform ion cyclotron resonance (FT-ICR) mass spectrometer. Collision-induced dissociation (CID) and infrared multiple-photon dissociation (IRMPD) spectroscopy results are interpreted with the aid of quantum chemical calculations and chemical dynamics simulations. All the conformers identified for each diastereomer, denoted c-LLH+ and c-LDH+, respectively, are protonated on the carbonyl group of the tyrosine. The most stable form has an extended structure with the aromatic ring oriented outside the DKP ring; it is stabilized by an OH+{\ldots}π interaction. Distinct IR signatures are obtained for the extended conformers of c-LLH+ and c-LDH+, which differ by the strength of the OH+{\ldots}π interaction, much stronger in c-LLH+. Less stable species with the aromatic ring folded over the DKP ring are kinetically trapped in our experimental conditions, but their IR spectrum is identical for c-LLH+ and c-LDH+. The main collision-induced dissociation products of the protonated dipeptides are analyzed using chemical dynamics simulations. More efficient CID is observed for c-LDH+, in particular for the formation of the iminium ion of tyrosine. In contrast to the monomers, the protonated dimers of c-LLH+ and c-LDH+ show identical IR spectra. This is explained in terms of a structure involving a single strong OH+{\ldots}O interaction between subunits not sensitive to the absolute configuration of the residues, i.e., from a folded protonated monomer to an extended neutral monomer.},
	annote = {no-access},
	author = {Ariel P{\'e}rez-Mellor and Ivan Alata and Valeria Lepere and Riccardo Spezia and Anne Zehnacker-Rentien},
	date-added = {2021-04-19 00:02:51 -0400},
	date-modified = {2021-04-19 00:02:57 -0400},
	doi = {https://doi.org/10.1016/j.ijms.2021.116590},
	issn = {1387-3806},
	journal = {International Journal of Mass Spectrometry},
	pages = {116590},
	title = {Stereospecific collision-induced dissociation and vibrational spectroscopy of protonated cyclo (Tyr-Pro)},
	url = {https://www.sciencedirect.com/science/article/pii/S1387380621000701},
	volume = {465},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1387380621000701},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.ijms.2021.116590}}

@article{Kita:2021tz,
	abstract = {The ATP-binding cassette transporter ABCG2 mediates the efflux of several chemotherapeutic drugs, contributing to the development of multidrug resistance (MDR) in many cancers. The most promising strategy to overcome ABCG2-mediated MDR is the use of specific inhibitors. Despite many efforts, the identification of new potent and specific ABCG2 inhibitors remains urgent. In this study, a structural optimization of indeno{$[$}1,2-b{$]$}indole was performed and a new generation of 18 compounds was synthesized and tested as ABCG2 inhibitors. Most compounds showed ABCG2 inhibition with IC50 values below 0.5 µM. The ratio between cytotoxicity (IG50) and ABCG2 inhibition potency (IC50) was used to identify the best inhibitors. In addition, it was observed that some indeno{$[$}1,2-b{$]$}indole derivatives produced complete inhibition, while others only partially inhibited the transport function of ABCG2. All indeno{$[$}1,2-b{$]$}indole derivatives are not transported by ABCG2, and even the partial inhibitors are able to fully chemosensitize cancer cells overexpressing ABCG2. The high affinity of these indeno{$[$}1,2-b{$]$}indole derivatives was confirmed by the strong stimulatory effect on ABCG2 ATPase activity. These compounds did not affect the binding of conformation-sensitive antibody 5D3 binding, but stabilized the protein structure, as revealed by the thermostabilization assay. Finally, a docking study showed the indeno{$[$}1,2-b{$]$}indole derivatives share the same binding site as the substrate estrone-3-sulfate.},
	annote = {cite-code, cite-model},
	author = {Kita, Diogo Henrique and Guragossian, Nathalie and Zattoni, Ingrid Fatima and Moure, Vivian Rotuno and Rego, Fabiane Gomes de Moraes and Lusvarghi, Sabrina and Moulenat, Thomas and Belhani, Billel and Picheth, Geraldo and Bouacida, Sofiane and Bouaziz, Zouhair and Marminon, Christelle and Berredjem, Malika and Jose, Joachim and Gon{\c c}alves, Marcos Brown and Ambudkar, Suresh V. and Valdameri, Glaucio and Le Borgne, Marc},
	da = {2021/01/19},
	date-added = {2021-04-19 00:00:54 -0400},
	date-modified = {2021-04-19 00:01:44 -0400},
	doi = {10.1038/s41598-020-79892-w},
	id = {Kita2021},
	isbn = {2045-2322},
	journal = {Scientific Reports},
	number = {1},
	pages = {1788},
	title = {Mechanistic basis of breast cancer resistance protein inhibition by new indeno{$[$}1,2-b{$]$}indoles},
	ty = {JOUR},
	url = {https://doi.org/10.1038/s41598-020-79892-w},
	volume = {11},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1038/s41598-020-79892-w}}

@article{https://doi.org/10.1111/1541-4337.12655,
	abstract = {Abstract Growth of ice crystals can cause serious problems, such as frozen products deterioration, road damage, energy losses, and safety risks of human beings. Antifreeze peptides (AFPs), a healthy and effective cryoprotectant, have great potential as ice crystal growth inhibitors for a variety of frozen products. In this review, methods and technologies for the production, purification, evaluation, and characterization of AFPs are comprehensively summarized. First, this review describes the preparation of AFPs, including the methods of enzymatic hydrolysis, chemical synthesis, and microbial fermentation. Next, this review introduces the major methods by which to evaluate AFPs' antifreeze activity, including nanoliter osmometer, differential scanning calorimetry, splat-cooling, the biovaluation model, and novel technology. Moreover, this review presents an overview of the molecular characteristics, structure--function relationships, and action mechanisms of AFPs. Furthermore, advances in the application of AFPs to frozen food, including frozen dough, meat products, fruits, vegetable products, and dairy, are summarized and holistically analyzed. Finally, challenges of AFPs and future perspectives on their use are also discussed. An understanding of the production, structure--function relationships, mechanisms and applications of AFPs provides inspiration for further research into the use of AFPs in food science and food nutrition applications.},
	annote = {gui=chem3d},
	author = {Chen, Xu and Wu, Jinhong and Cai, Xixi and Wang, Shaoyun},
	date-added = {2021-04-18 23:57:49 -0400},
	date-modified = {2021-04-18 23:59:01 -0400},
	doi = {https://doi.org/10.1111/1541-4337.12655},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1111/1541-4337.12655},
	journal = {Comprehensive Reviews in Food Science and Food Safety},
	keywords = {antifreeze peptide, freeze damage, frozen food, ice crystal, ice-modulators},
	number = {1},
	pages = {542-562},
	title = {Production, structure--function relationships, mechanisms, and applications of antifreeze peptides},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1111/1541-4337.12655},
	volume = {20},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1111/1541-4337.12655},
	Bdsk-Url-2 = {https://doi.org/10.1111/1541-4337.12655}}

@article{ZENG2021104433,
	abstract = {The G-quadruplex (G4) DNA, which has been developed as a potential anticancer target in drug screening and design, plays a crucial role in the oncogene transcription and translation. Tanshinone IIA derivatives with a planar heterocycle structure may function as G4 stabilizers. We present an innovative case of imidazole-based tanshinone IIA derivatives (1--8) especially compound 4 that improve the selectivity and the binding affinity with G4 DNA and enhance the target tumor inhibition. Cellular and in vivo experiments indicate that the tanshinone IIA derivative 4 inhibits the growth, metastasis, and angiogenesis of triple-negative breast cancer cells possibly through the stabilization of multiple G4 DNAs (e.g., c-myc, K-ras, and VEGF) to induce DNA damage. Further investigation of the intermolecular interaction and the molecular docking indicates that tanshinone IIA derivatives have better selective binding capability to various G4 DNAs than to double-stranded DNA. These findings provide guidance in modifying the molecular structures of tanshinone IIA derivatives and reveal their potential to function as specific G4 stabilizers.},
	annote = {no-access},
	author = {Liang Zeng and Qiong Wu and Teng Wang and Li-Ping Li and Xuanhao Zhao and Kai Chen and Jiayi Qian and Li Yuan and Hui Xu and Wen-Jie Mei},
	date-added = {2021-04-18 23:53:29 -0400},
	date-modified = {2021-04-18 23:53:48 -0400},
	doi = {https://doi.org/10.1016/j.bioorg.2020.104433},
	issn = {0045-2068},
	journal = {Bioorganic Chemistry},
	keywords = {Tanshinone IIA derivatives, G-quadruplex DNA, DNA damage, Intermolecular interaction, Molecular docking},
	pages = {104433},
	title = {Selective stabilization of multiple promoter G-quadruplex DNA by using 2-phenyl-1H-imidazole-based tanshinone IIA derivatives and their potential suppressing function in the metastatic breast cancer},
	url = {https://www.sciencedirect.com/science/article/pii/S0045206820317314},
	volume = {106},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0045206820317314},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.bioorg.2020.104433}}

@article{catal11030328,
	abstract = {Propylene oxide (PO) binding and ring-opening reaction with the bifunctional CO2/epoxide copolymerization catalyst, based on the Co(III)-salcy complex including two quaternary ammonium salts with n-butyl substituents (N+-chains) were investigated by Density Functional Theory (DFT) calculations and compared with the model systems without the N+-chains. The importance of the different possible stereoisomers and the stereoselectivity of these processes for (S)- and (R)-enantiomers of PO were considered. To explore the conformational space for the real catalyst, a complex approach, developed previously was applied. The calculations for the model systems directly demonstrate that PO-ring opening proceeds preferentially in trans catalysts' configuration and no participation of cis-β isomers is viable; nucleophilic attack at the methylene-carbon atom is preferred over that at methine-carbon atom. For the real bifunctional catalyst, with the (S,S)-configuration of cyclohexane, the results indicate a preference of (R)-PO ring-opening over (S)-PO ring-opening (ca. 6:5). Concerning stereoisomers resulting from the orientation of N+-chains in the real catalyst, different groups of structures participate in the ring-opening reaction for (R)-PO, and different for (S)-PO. The high population of nonreactive complexes of (R)-PO may be the key factor responsible for decreasing the activity of the analyzed catalyst in the epoxide ring-opening reaction.},
	annote = {cite-code, cite-model},
	article-number = {328},
	author = {Dyduch, Karol and Roznowska, Aleksandra and Srebro-Hooper, Monika and Lee, Bun Yeoul and Michalak, Artur},
	date-added = {2021-04-18 23:52:01 -0400},
	date-modified = {2021-04-18 23:52:46 -0400},
	doi = {10.3390/catal11030328},
	issn = {2073-4344},
	journal = {Catalysts},
	number = {3},
	title = {Theoretical Study on Epoxide Ring-opening in CO2/Epoxide Copolymerization Catalyzed by Bifunctional Salen-Type Cobalt(III) Complexes: Influence of Stereoelectronic Factors},
	url = {https://www.mdpi.com/2073-4344/11/3/328},
	volume = {11},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/2073-4344/11/3/328},
	Bdsk-Url-2 = {https://doi.org/10.3390/catal11030328}}

@article{Mumtaz:2021ub,
	abstract = {Moringa oleifera is a common vegetable in many countries since ancient times, possesses numerous phenolic compounds having a wide array of biological activities. It possesses anticancer activity that can be used to develop new drugs for treatment of various types of cancers. The current study was conducted to evaluate the composition of phenolic compounds and in vitro and in silico anticancer activities of M. oleifera leaves extracts. The leaves of M. oleifera were subjected to extraction for solvent fraction using n-hexane, chloroform, ethyl acetate, butanol, and aqueous solvents. The solvent fractions were tested for anticancer activity in vitro against Hela cancer cell line and screened for phenolic compounds through reversed-phase high-performance liquid chromatography. The molecular docking approach was employed to check binding conformations of phytochemicals against the target protein.},
	annote = {gui=chem3d},
	author = {Mumtaz, Muhammad Zahid and Kausar, Fareeda and Hassan, Mubashir and Javaid, Shaista and Malik, Arif},
	da = {2021/02/10},
	date-added = {2021-04-18 23:50:55 -0400},
	date-modified = {2021-04-18 23:51:37 -0400},
	doi = {10.1186/s43088-021-00101-2},
	id = {Mumtaz2021},
	isbn = {2314-8543},
	journal = {Beni-Suef University Journal of Basic and Applied Sciences},
	number = {1},
	pages = {12},
	title = {Anticancer activities of phenolic compounds from Moringa oleifera leaves: in vitro and in silico mechanistic study},
	ty = {JOUR},
	url = {https://doi.org/10.1186/s43088-021-00101-2},
	volume = {10},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1186/s43088-021-00101-2}}

@article{https://doi.org/10.1002/adfm.202006924,
	abstract = {Abstract The topology and chemical functionality of metal--organic frameworks (MOFs) make them promising candidates for membrane gas separation; however, few meet the criteria for industrial applications, that is, selectivity of >30 for CO2/CH4 and CO2/N2. This paper reports on a dense CAU-10-H MOF membrane that is exceptionally CO2-selective (ideal selectivity of 42 for CO2/N2 and 95 for CO2/CH4). The proposed membrane also achieves the highest CO2 permeability (approximately 500 Barrer) among existing pure MOF membranes with CO2/CH4 selectivity exceeding 30. State-of-the-art atomistic simulations provide valuable insights into the outstanding separation performance of CAU-10-H at the molecular level. Adsorbent--adsorbate Coulombic interactions are identified as a crucial factor in the design of CO2-selective MOF membranes.},
	annote = {cite-code, cite-model},
	author = {Chiou, Da-Shiuan and Yu, Hyun Jung and Hung, Ting-Hsiang and Lyu, Qiang and Chang, Chung-Kai and Lee, Jong Suk and Lin, Li-Chiang and Kang, Dun-Yen},
	date-added = {2021-04-18 23:48:11 -0400},
	date-modified = {2021-04-18 23:49:05 -0400},
	doi = {https://doi.org/10.1002/adfm.202006924},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/adfm.202006924},
	journal = {Advanced Functional Materials},
	keywords = {CAU-10-H, CO2 separation, Coulombic effect, membrane gas separation, metal--organic framework},
	number = {4},
	pages = {2006924},
	title = {Highly CO2 Selective Metal--Organic Framework Membranes with Favorable Coulombic Effect},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202006924},
	volume = {31},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/adfm.202006924},
	Bdsk-Url-2 = {https://doi.org/10.1002/adfm.202006924}}

@article{DEVI2021129992,
	abstract = {Inspired by the role of organotin(IV) complexes in inhibition of cancer cell growth and interaction with different target proteins, we have synthesized a series of new organotin(IV) complexes of Schiff base ligands of benzylidene benzohydrazide analogues. The structural elucidation of compounds was done by spectroscopic studies showing tridentate nature (NOO) of Schiff base ligands having pentacoordinated geometry around the central tin metal. The X-ray crystallographic study of complex 9 (Me2SnL2) revealed the distorted trigonal bipyramidal geometry (SnO2NC2). The cytotoxic activity of compounds was tested against human cancer cell lines A549, Hela, MCF7 and normal cell line L6 using MTT assay. Compound 12 (Ph2SnL2), 14 (Et2SnL3), 19 (Bu2SnL4) was found most active against tested cell lines having IC50 value 22.909--32.303 μM. Further, molecular docking study was performed for the active compounds 12, 14 and 20 at 3D space of enzymes Tyrosine kinase and EGFR kinase domain.},
	annote = {no-access},
	author = {Jai Devi and Jyoti Yadav and Kashmiri Lal and Nikhil Kumar and Avijit Kumar Paul and Deepak Kumar and Partha P. Dutta and Deepak Kumar Jindal},
	date-added = {2021-04-18 23:47:13 -0400},
	date-modified = {2021-04-18 23:47:23 -0400},
	doi = {https://doi.org/10.1016/j.molstruc.2021.129992},
	issn = {0022-2860},
	journal = {Journal of Molecular Structure},
	keywords = {Schiff base: Piperonylic acid: Crystal: Cytotoxic: Docking: Hydrazide},
	pages = {129992},
	title = {Design, synthesis, crystal structure, molecular docking studies of some diorganotin(IV) complexes derived from the piperonylic hydrazide Schiff base ligands as cytotoxic agents},
	url = {https://www.sciencedirect.com/science/article/pii/S002228602100123X},
	volume = {1232},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S002228602100123X},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molstruc.2021.129992}}

@article{molecules26051214,
	abstract = {The present review is aimed at highlighting outlooks for cyclophanic 1,3-diketones as a new type of versatile ligands and building blocks of the nanomaterial for sensing and bioimaging. Thus, the main synthetic routes for achieving the structural diversity of cyclophanic 1,3-diketones are discussed. The structural diversity is demonstrated by variation of both cyclophanic backbones (calix[4]arene, calix[4]resorcinarene and thiacalix[4]arene) and embedding of different substituents onto lower or upper macrocyclic rims. The structural features of the cyclophanic 1,3-diketones are correlated with their ability to form lanthanide complexes exhibiting both lanthanide-centered luminescence and magnetic relaxivity parameters convenient for contrast effect in magnetic resonance imaging (MRI). The revealed structure--property relationships and the applicability of facile one-pot transformation of the complexes to hydrophilic nanoparticles demonstrates the advantages of 1,3-diketone calix[4]arene ligands and their complexes in developing of nanomaterials for sensing and bioimaging.},
	article-number = {1214},
	author = {Podyachev, Sergey N. and Zairov, Rustem R. and Mustafina, Asiya R.},
	date-added = {2021-04-18 23:45:32 -0400},
	date-modified = {2021-04-18 23:45:32 -0400},
	doi = {10.3390/molecules26051214},
	issn = {1420-3049},
	journal = {Molecules},
	number = {5},
	pubmedid = {33668373},
	title = {1,3-Diketone Calix[4]arene Derivatives---A New Type of Versatile Ligands for Metal Complexes and Nanoparticles},
	url = {https://www.mdpi.com/1420-3049/26/5/1214},
	volume = {26},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/1420-3049/26/5/1214},
	Bdsk-Url-2 = {https://doi.org/10.3390/molecules26051214}}

@article{FIZER2021105758,
	abstract = {The applicability of cetylpyridinium chloride for potentiometric titration of lipophilic anions has been studied. The specially developed cetylpyridinium-selective plasticized electrode has been used for the investigation of the mechanism of interaction between the cetylpyridinium cation and lipophilic anions, which obviously goes through the association reaction resulting in the formation of water-insoluble precipitates. The investigated 54 anions were placed in the selectivity row that strongly correlates with lipophilicity. Additionally, an attempt has been made to find a simple and reliable descriptor suitable for prediction of the value of the end point potential break and thus indicating the applicability of the described potentiometric method for determination of untested lipophilic anions of interest. It has been established that despite being well known lipophilicity estimators, molar weight, octanol--water distribution coefficient logP, logarithm of solubility logS, and hydrophilicity-lipophilicity index can not be separately used for directly predicting the end point potential break values. However, simultaneous analysis of the above descriptors by using the multiple linear regression technique has resulted in the development of a reasonable QSPR model for the estimation of the potential break values near the end point.},
	annote = {no-access},
	author = {Oksana Fizer and Maksym Fizer and Vasyl Sidey and Yaroslav Studenyak},
	date-added = {2021-04-18 23:43:46 -0400},
	date-modified = {2021-04-18 23:44:01 -0400},
	doi = {https://doi.org/10.1016/j.microc.2020.105758},
	issn = {0026-265X},
	journal = {Microchemical Journal},
	keywords = {Cetylpyridinium, End point, Lipophilicity, Potential break, Potentiometry, Titration},
	pages = {105758},
	title = {Predicting the end point potential break values: A case of potentiometric titration of lipophilic anions with cetylpyridinium chloride},
	url = {https://www.sciencedirect.com/science/article/pii/S0026265X20328368},
	volume = {160},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0026265X20328368},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.microc.2020.105758}}

@article{doi:10.1080/17435390.2021.1872113,
	annote = {qsar, no-access},
	author = {C. Gousiadou and R. L. Marchese Robinson and M. Kotzabasaki and P. Doganis and T. A. Wilkins and X. Jia and H. Sarimveis and S. L. Harper},
	date-added = {2021-04-18 23:42:43 -0400},
	date-modified = {2021-04-18 23:43:24 -0400},
	doi = {10.1080/17435390.2021.1872113},
	eprint = {https://www.tandfonline.com/doi/pdf/10.1080/17435390.2021.1872113},
	journal = {Nanotoxicology},
	note = {PMID: 33586589},
	number = {0},
	pages = {1-31},
	publisher = {Taylor & Francis},
	title = {Machine learning predictions of concentration-specific aggregate hazard scores of inorganic nanomaterials in embryonic zebrafish},
	url = {https://www.tandfonline.com/doi/abs/10.1080/17435390.2021.1872113},
	volume = {0},
	year = {2021},
	Bdsk-Url-1 = {https://www.tandfonline.com/doi/abs/10.1080/17435390.2021.1872113},
	Bdsk-Url-2 = {https://doi.org/10.1080/17435390.2021.1872113}}

@article{Sulimov:2021:1568-0266:507,
	abstract = {Docking is in demand for the rational computer aided structure based drug design. A review of docking methods and programs is presented. Different types of docking programs are described. They include docking of non-covalent small ligands, protein-protein docking, supercomputer docking,
quantum docking, the new generation of docking programs and the application of docking for covalent inhibitors discovery. Taking into account the threat of COVID-19, we present here a short review of docking applications to the discovery of inhibitors of SARS-CoV and SARS-CoV-2 target proteins,
including our own result of the search for inhibitors of SARS-CoV-2 main protease using docking and quantum chemical post-processing. The conclusion is made that docking is extremely important in the fight against COVID-19 during the process of development of antivirus drugs having a direct
action on SARS-CoV-2 target proteins.},
	annote = {no-access},
	author = {Sulimov, Vladimir B. and Kutov, Danil C. and Taschilova, Anna S. and Ilin, Ivan S. and Tyrtyshnikov, Eugene E. and Sulimov, Alexey V.},
	date-added = {2021-04-18 23:41:01 -0400},
	date-modified = {2021-04-18 23:41:37 -0400},
	doi = {doi:10.2174/1568026620666201207095626},
	issn = {1568-0266},
	itemtype = {ARTICLE},
	journal = {Current Topics in Medicinal Chemistry},
	keyword = {Quantum docking, COVID-19, Mpro, Docking, Global optimization, CADD, SARS-CoV-2, Inhibitors},
	number = {6},
	pages = {507-546},
	parent_itemid = {infobike://ben/ctmc},
	publishercode = {ben},
	title = {Docking Paradigm in Drug Design},
	url = {https://www.ingentaconnect.com/content/ben/ctmc/2021/00000021/00000006/art00006},
	volume = {21},
	year = {2021},
	Bdsk-Url-1 = {https://www.ingentaconnect.com/content/ben/ctmc/2021/00000021/00000006/art00006},
	Bdsk-Url-2 = {https://doi.org/10.2174/1568026620666201207095626}}

@article{Miranda:2021wr,
	abstract = {In this work, we have systematically investigated the structural, electronic, and optical absorption properties of the boron nitride (BN) adamantane isomers (B{\$}{\$}{\_}x{\$}{\$}N{\$}{\$}{\_}{\{}10-x{\}}{\$}{\$}, with x= 4, 5 or 6), using both DFT and TD-DFT methods. These isomers were built by replacing carbon atoms of the adamantane molecule by boron and nitrogen atoms and keeping all isomers in closed-shell electronic configuration. Optimized nanostructures indicate that these BN adamantane exhibit good stability. In addition, the current study indicates that the new BN-isomers have an excellent absorption in the UV-C region, and a moderate absorption in the UV-B and UV-A regions. These characteristics enable this new BN adamantane as potential candidates to be used in the development of new nano-optoelectronic devices.},
	annote = {cite-code, no-calc},
	author = {Miranda, Wilson D. S. Alves and Moreira, Edvan and Tavares, Marcio S. and Coutinho, Samir S. and Gargano, Ricardo and Azevedo, David L.},
	da = {2021/01/03},
	date-added = {2021-04-18 23:34:55 -0400},
	date-modified = {2021-04-18 23:35:58 -0400},
	doi = {10.1007/s00339-020-04229-3},
	id = {Miranda2021},
	isbn = {1432-0630},
	journal = {Applied Physics A},
	number = {1},
	pages = {32},
	title = {BN adamantane isomers: an optical absorption spectrum study},
	ty = {JOUR},
	url = {https://doi.org/10.1007/s00339-020-04229-3},
	volume = {127},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1007/s00339-020-04229-3}}

@article{PERENDIJA2021609,
	abstract = {Two optimized methods, based on epoxy-amino reactivity of the Cellulose fibres (Cell) modified with diethylenetriamine (Cell‒DETA), (3-Glycidyloxypropyl)trimethoxysilane (Cell-Glymo), Lignin modified with epichlorohydrine (EL) and Tannic acid (TA), as an additional crosslinker, were developed for the production of the bio-renewable Cell-EL and Cell-EL-TA membranes. The influences of pH, contact time, adsorbent dose, and temperature on adsorption performances were studied by batch adsorption tests. The calculated capacities: 53.9, 99.9, 97.8 and 63.5, 115.8, 127.5 mg g−1 for Ni2+, Pb2+, Cr(VI) using Cell-EL and Cell-EL-TA, respectively, were obtained from Langmuir model fitting at 25 $\,^{\circ}$C. The thermodynamic parameters indicated spontaneous and low endothermic processes. The results of the kinetic study, i.e. pseudo-second-order (PSO) and Weber-Morris (W-M), suggest an intra-particle diffusion as a rate-limiting step. The semi-empirical quantum chemical calculations aided the analysis of the non-specific and specific adsorbent/adsorbate interactions and their contribution to the overall bonding mechanism. Membrane utility was confirmed by performing a bed column study. In general, three main environmental issues of the present study, biodegradability of the used membrane, desorption efficiency, and development of the technology for the effective effluent water treatment and safe disposal of by-products highly conform to the demand of integrated environmental management system applicability in practice.},
	annote = {no-access},
	author = {Jovana Perendija and Zlate S. Veli{\v c}kovi{\'c} and Ilija Cvijeti{\'c} and Steva Levi{\'c} and Aleksandar D. Marinkovi{\'c} and Milena Milo{\v s}evi{\'c} and Antonije Onjia},
	date-added = {2021-04-18 23:33:43 -0400},
	date-modified = {2021-04-18 23:33:50 -0400},
	doi = {https://doi.org/10.1016/j.psep.2020.12.027},
	issn = {0957-5820},
	journal = {Process Safety and Environmental Protection},
	keywords = {Cellulose membrane, Batch and column study, Semi-empirical calculations, Sustainable development},
	pages = {609-625},
	title = {Bio-membrane based on modified cellulose, lignin, and tannic acid for cation and oxyanion removal: Experimental and theoretical study},
	url = {https://www.sciencedirect.com/science/article/pii/S0957582020319546},
	volume = {147},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0957582020319546},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.psep.2020.12.027}}

@article{ijms22031398,
	abstract = {The synthesis of α-fluorinated methyl ketones has always been challenging. New methods based on the homologation chemistry via nucleophilic halocarbenoid transfer, carried out recently in our labs, allowed us to design and synthesize a target-directed dipeptidyl α,α-difluoromethyl ketone (DFMK) 8 as a potential antiviral agent with activity against human coronaviruses. The ability of the newly synthesized compound to inhibit viral replication was evaluated by a viral cytopathic effect (CPE)-based assay performed on MCR5 cells infected with one of the four human coronaviruses associated with respiratory distress, i.e., hCoV-229E, showing antiproliferative activity in the micromolar range (EC50 = 12.9 $\pm$ 1.22 µM), with a very low cytotoxicity profile (CC50 = 170 $\pm$ 3.79 µM, 307 $\pm$ 11.63 µM, and 174 $\pm$ 7.6 µM for A549, human embryonic lung fibroblasts (HELFs), and MRC5 cells, respectively). Docking and molecular dynamics simulations studies indicated that 8 efficaciously binds to the intended target hCoV-229E main protease (Mpro). Moreover, due to the high similarity between hCoV-229E Mpro and SARS-CoV-2 Mpro, we also performed the in silico analysis towards the second target, which showed results comparable to those obtained for hCoV-229E Mpro and promising in terms of energy of binding and docking pose.},
	annote = {cite-model, cite-code},
	article-number = {1398},
	author = {Citarella, Andrea and Gentile, Davide and Rescifina, Antonio and Piperno, Anna and Mognetti, Barbara and Gribaudo, Giorgio and Sciortino, Maria Teresa and Holzer, Wolfgang and Pace, Vittorio and Micale, Nicola},
	date-added = {2021-04-18 23:31:27 -0400},
	date-modified = {2021-04-18 23:32:02 -0400},
	doi = {10.3390/ijms22031398},
	issn = {1422-0067},
	journal = {International Journal of Molecular Sciences},
	number = {3},
	pubmedid = {33573283},
	title = {Pseudo-Dipeptide Bearing α,α-Difluoromethyl Ketone Moiety as Electrophilic Warhead with Activity against Coronaviruses},
	url = {https://www.mdpi.com/1422-0067/22/3/1398},
	volume = {22},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/1422-0067/22/3/1398},
	Bdsk-Url-2 = {https://doi.org/10.3390/ijms22031398}}

@article{VIEIRA2021109028,
	abstract = {We investigated the antiophidic properties of isohemigossypolone (ISO), a naphthoquinone isolated from the outer bark of the Pachira aquatic Aubl. The inhibition of phospholipase A2, coagulant, fibrinogenolytic, hemorrhagic and myotoxic activities induced by Bothrops pauloensis venom (Pb) was investigated. For this, we use samples resulting from the incubation of Pb with ISO in different concentrations (1:1, 1:5 and 1:10 w/w), we also evaluated the condition of treatment using ISO after 15 min of venom inoculation. The activities of phospholipase A2, coagulant, fibrinogenolytic, hemorrhagic and myotoxic induced by the B. pauloensis venom were significantly inhibited when the ISO was pre-incubated with the crude venom. For in vivo neutralization tests, the results were observed even when the ISO was applied after 15 min of inoculation of the venom or metalloprotease (BthMP). Also, to identify the inhibition mechanism, we performed in silico assays, across simulations of molecular coupling and molecular dynamics, it was possible to identify the modes of interaction between ISO and bothropic toxins BmooMPα-I, Jararacussin-I and BNSP-7. The present study shows that naphthoquinone isohemigossypolone isolated from the P. aquatica plant inhibited part of the local and systemic damage caused by venom proteins, demonstrating the pharmacological potential of this compound in neutralizing the harmful effects caused by snakebites.},
	annote = {no-access},
	author = {S{\^a}mela Alves Pereira Batista Vieira and Benedito Matheus {dos Santos} and C{\'e}lio Dias {Santos J{\'u}nior} and Vanderl{\'u}cia Fonseca {de Paula} and Mario Sergio Rocha Gomes and Glaucio Monteiro Ferreira and Ricardo Lemes Gon{\c c}alves and Mario Hiroyuki Hirata and Roosevelt Alves {da Silva} and Maria In{\^e}s Homsi Brandeburgo and Mirian Machado Mendes},
	date-added = {2021-04-18 23:31:00 -0400},
	date-modified = {2021-04-18 23:31:10 -0400},
	doi = {https://doi.org/10.1016/j.cbpc.2021.109028},
	issn = {1532-0456},
	journal = {Comparative Biochemistry and Physiology Part C: Toxicology & Pharmacology},
	keywords = {Antiophidic, , Naphthoquinone, , Snake venom},
	pages = {109028},
	title = {Isohemigossypolone: Antiophidic properties of a naphthoquinone isolated from Pachira aquatica Aubl.},
	url = {https://www.sciencedirect.com/science/article/pii/S1532045621000557},
	volume = {245},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1532045621000557},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.cbpc.2021.109028}}

@article{Zhang:2021wd,
	abstract = {Alloxazines are a promising class of organic electroactive compounds for application in aqueous redox flow batteries (ARFBs), whose redox properties need to be tuned further for higher performance. High-throughput computational screening (HTCS) enables rational and time-efficient study of energy storage compounds. We compared the performance of computational chemistry methods, including the force field based molecular mechanics, semi-empirical quantum mechanics, density functional tight binding, and density functional theory, on the basis of their accuracy and computational cost in predicting the redox potentials of alloxazines. Various energy-based descriptors, including the redox reaction energies and the frontier orbital energies of the reactant and product molecules, were considered. We found that the lowest unoccupied molecular orbital (LUMO) energy of the reactant molecules is the best performing chemical descriptor for alloxazines, which is in contrast to other classes of energy storage compounds, such as quinones that we reported earlier. Notably, we present a flexible in silico approach to accelerate both the singly and the HTCS studies, therewithal considering the level of accuracy versus measured electrochemical data, which is readily applicable for the discovery of alloxazine-derived organic compounds for energy storage in ARFBs.},
	annote = {cite-model},
	author = {Zhang, Qi and Khetan, Abhishek and Er, S{\"u}leyman},
	da = {2021/02/18},
	date-added = {2021-04-18 23:29:08 -0400},
	date-modified = {2021-04-18 23:30:18 -0400},
	doi = {10.1038/s41598-021-83605-2},
	id = {Zhang2021},
	isbn = {2045-2322},
	journal = {Scientific Reports},
	number = {1},
	pages = {4089},
	title = {A quantitative evaluation of computational methods to accelerate the study of alloxazine-derived electroactive compounds for energy storage},
	ty = {JOUR},
	url = {https://doi.org/10.1038/s41598-021-83605-2},
	volume = {11},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1038/s41598-021-83605-2}}

@article{LIN2021119854,
	abstract = {Shale gas is a major component of the hydrocarbon economy, and there are abundant studies in related exploration and exploitation fields using simulations and experiments. In this paper, the kinetic processes of adsorption and displacement during shale gas exploitation are analyzed using enthalpy-driven and entropy-driven processes with molecular dynamics simulations and statistical mechanics analyses. First, the changes in symmetry of CH4 and CO2 adsorbed on the graphene surface are analyzed. The adsorption process is a spontaneous process, where the Gibbs free energy decreases. During this process, the gas molecular entropy and the enthalpy of the system decrease, which indicates an enthalpy-driven process. The changes in entropy and enthalpy of various gas molecules (CH4, CO2, N2, and H2O) during the adsorption process are obtained. Through comparing the entropy and enthalpy changes before and after the displacement of CH4 by the different displacement media (CO2, N2, and H2O). The CO2-injected displacement of CH4 is driven by both enthalpy and entropy, and the N2-injected displacement of CH4 is driven by entropy. However, H2O-injected displacement of CH4 is not a spontaneous process. It plays a certain displacement role by reducing the partial pressure of CH4. To clarify the detailed spontaneous processes, the entropy change and exothermic processes during the supercritical fluid displacement of shale gas are discussed; then, the differences in displacement efficiency of different supercritical fluids are explained. This study is useful for understanding the kinetics mechanism of adsorption and displacement of shale gas.},
	annote = {no-calc},
	author = {Kui Lin and Ya-Pu Zhao},
	date-added = {2021-04-18 23:28:08 -0400},
	date-modified = {2021-04-18 23:28:43 -0400},
	doi = {https://doi.org/10.1016/j.energy.2021.119854},
	issn = {0360-5442},
	journal = {Energy},
	keywords = {Shale gas, Adsorption/displacement, Entropy change, Enthalpy change, Statistical mechanics},
	pages = {119854},
	title = {Entropy and enthalpy changes during adsorption and displacement of shale gas},
	url = {https://www.sciencedirect.com/science/article/pii/S0360544221001031},
	volume = {221},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0360544221001031},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.energy.2021.119854}}

@article{https://doi.org/10.1002/marc.202000546,
	abstract = {Abstract Polymeric derivatives of itaconic acid are becoming increasingly more interesting for research and industry because itaconic acid is accessible from renewable resources. In spite of the structural similarity of poly(itaconic acid derivatives) to poly(methacrylates), they are much less reactive, homopolymerize only sluggishly by free radical polymerization (FRP), and are often obtained with low molar masses and conversions. This has so far limited their use. The reasons for the low reactivity of itaconic acid derivatives (including itaconimides, diitaconates, and diitaconamides) are combined steric and electronic effects, as demonstrated by the body of literature on the FRP homopolymerization kinetics of these monomers which is summarized herein. These problems can be solved to a large extent by using controlled radical polymerization (CRP) techniques, notably atom transfer radical polymerization (ATRP) and reversible addition and fragmentation chain transfer radical polymerization (RAFT). By optimizing the reaction conditions for the ATRP and RAFT of itaconic acid derivatives, in particular the reaction temperature, linear relations between molar mass and conversion are obtained in many cases, and homopolymers with high molar masses and reasonably narrow polydispersity indices become accessible. This review presents the state-of-the-art FRP and CRP of itaconic acid derivatives, and highlights functional polymers obtained by these methods.},
	author = {Sollka, Lea and Lienkamp, Karen},
	date-added = {2021-04-18 23:25:44 -0400},
	date-modified = {2021-04-18 23:25:44 -0400},
	doi = {https://doi.org/10.1002/marc.202000546},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/marc.202000546},
	journal = {Macromolecular Rapid Communications},
	keywords = {atom-transfer radical polymerization (ATRP), diitaconate, free radical polymerization (FRP), itaconic acid, itaconimide, poly(diitaconates), reversible addition fragmentation chain transfer polymerization (RAFT)},
	number = {4},
	pages = {2000546},
	title = {Progress in the Free and Controlled Radical Homo- and Co-Polymerization of Itaconic Acid Derivatives: Toward Functional Polymers with Controlled Molar Mass Distribution and Architecture},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/marc.202000546},
	volume = {42},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/marc.202000546},
	Bdsk-Url-2 = {https://doi.org/10.1002/marc.202000546}}

@article{D0CP05103A,
	abstract = {Inhomogeneous distribution of constituent molecules in a mixed solvent has been known to give remarkable effects on the solute{,} e.g.{,} conformational changes of biomolecules in an alcohol--water mixture. We investigated the general effects of 2{,}2{,}2-trifluoroethanol (TFE) on proteins/peptides in a mixture of water and TFE using melittin as a model protein. Fluctuations and Kirkwood--Buff integrals (KBIs) in the TFE--H2O mixture{,} quantitative descriptions of inhomogeneity{,} were determined by small-angle X-ray scattering investigation and compared with those in the aqueous solutions of other alcohols. The concentration fluctuation for the mixtures ranks as methanol < ethanol ≪ TFE < tert-butanol < 1-propanol{,} indicating that the inhomogeneity of molecular distribution in the TFE--H2O mixture is unexpectedly comparable to those in the series of mono-ols. On the basis of the concentration dependence of KBIs between the TFE molecules{,} it was found that a strong attraction between the TFE molecules is not necessarily important to induce helix conformation{,} which is inconsistent with the previously proposed mechanism. To address this issue{,} by combining the KBIs and the helix contents reported by the experimental spectroscopic studies{,} we quantitatively evaluated the change in the preferential binding parameter of TFE to melittin attributed to the coil--helix transition. As a result{,} we found two different regimes on TFE-induced helix formation. In the dilute concentration region of TFE below ∼2 M{,} where the TFE molecules are not aggregated among themselves{,} the excess preferential binding of TFE to the helix occurs due to the direct interaction between them{,} namely independent of the solvent fluctuation. In the higher concentration region above ∼2 M{,} in addition to the former effect{,} the excess preferential binding is significantly enhanced by the solvent fluctuation. This scheme should be held as general cosolvent effects of TFE on proteins/peptides.},
	author = {Ohgi, Hiroyo and Imamura, Hiroshi and Sumi, Tomonari and Nishikawa, Keiko and Koga, Yoshikata and Westh, Peter and Morita, Takeshi},
	date-added = {2021-04-18 23:24:26 -0400},
	date-modified = {2021-04-18 23:24:26 -0400},
	doi = {10.1039/D0CP05103A},
	issue = {10},
	journal = {Phys. Chem. Chem. Phys.},
	pages = {5760-5772},
	publisher = {The Royal Society of Chemistry},
	title = {Two different regimes in alcohol-induced coil--helix transition: effects of 2{,}2{,}2-trifluoroethanol on proteins being either independent of or enhanced by solvent structural fluctuations},
	url = {http://dx.doi.org/10.1039/D0CP05103A},
	volume = {23},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0CP05103A}}

@article{MALDONADO2021115252,
	abstract = {Three upper rim functionalized azoresorcin[4]arenes have been synthesized by coupling C-tetra(propyl)resorcin[4]arene with diazonium salts of the three regioisomers of aminobenzoic acid. The characterization of these azoresorcin[4]arenes was carried out by elemental analysis, FT-IR and 1H NMR. The densities of their solutions in dimethylsulfoxide (DMSO) were measured in the temperature range of (293.15--313.15) K and concentrations between (0.00483 and 0.02097) mol kg−1. From these experimental data, some thermodynamic parameters were derived for the understanding of the intermolecular interactions in solution and the influence of the position of the carboxylic group on the properties was analyzed.},
	annote = {no-access},
	author = {Mauricio Maldonado and Edilma Sanabria and Astrid Velasquez-Silva and Jos{\'e} Luis Casas-Hinestroza and Miguel A. Esteso},
	date-added = {2021-04-18 23:23:33 -0400},
	date-modified = {2021-04-18 23:23:42 -0400},
	doi = {https://doi.org/10.1016/j.molliq.2020.115252},
	issn = {0167-7322},
	journal = {Journal of Molecular Liquids},
	keywords = {Resorcin[4]arenes, Regioisomers, Diazotation, Volumetric properties},
	pages = {115252},
	title = {Comparative study of the volumetric properties of three regioisomers of diazoted C-tetra(propyl)resorcin[4]arene in DMSO at various temperatures},
	url = {https://www.sciencedirect.com/science/article/pii/S0167732220374948},
	volume = {325},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0167732220374948},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molliq.2020.115252}}

@article{GALINDO2021113197,
	abstract = {Cyanine dyes are interesting compounds for diverse technological applications mainly because of their unique optoelectronic properties. Despite their interesting features, in general, structural and optical properties of these materials are not well described by electronic structure calculations. In this report distinct approaches and methods were used to evaluate structural and optical properties of a series of cyanine dyes to identify suitable methodologies. The results suggest that polymethine dyes can be properly modeled as cationic structures and non-conventional AM1/CIS and PM3/CIS approaches can describe the major optical features of these compounds, due a better description of the electron density on the carbon chains. Our data indicate very suitable and inexpensive approaches to investigate new cyanine dyes.},
	annote = {no-access},
	author = {L.A. Galindo and O.P. Gomes and C.F.O. Graeff and A. Batagin-Neto},
	date-added = {2021-04-18 23:23:00 -0400},
	date-modified = {2021-04-18 23:23:07 -0400},
	doi = {https://doi.org/10.1016/j.comptc.2021.113197},
	issn = {2210-271X},
	journal = {Computational and Theoretical Chemistry},
	keywords = {Semi-empirical methods, Density functional theory, Dyes, Absorption spectra},
	pages = {113197},
	title = {Optical and structural properties of cyanine dyes via electronic structure calculations},
	url = {https://www.sciencedirect.com/science/article/pii/S2210271X21000566},
	volume = {1199},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S2210271X21000566},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.comptc.2021.113197}}

@article{https://doi.org/10.1002/pat.5067,
	abstract = {Four new Schiff-base type conjugative polymers (CPs), that is, Py1-4 carrying a strong electron-withdrawing cyanopyridine scaffold coupled with different electron-donating aromatic/heteroaromatic moieties were synthesized from their respective co-monomers by simple poly-condensation route. They were subjected to structural, thermal, photophysical, and electrochemical characterizations and theoretical investigations in order to identify their suitability in polymer light-emitting diode (PLED) application. All these polymers showed good film-forming ability and exhibited favorable photophysical behaviors with an optical bandgap in the order of 2.54-2.68 eV. Further, their electrochemical data were used to evaluate highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) levels. Finally, Py1-4 were successfully employed as blue-light emitter in the construction of new ITO/PEDOT:PSS/ Py1-4/Al configured light-emitting diodes (LED), and the fabricated devices demonstrated stable blue electroluminescence behavior endorsing an effective electrons injection in the PLEDs.},
	annote = {gui=tmolex},
	author = {Pilicode, Naveenchandra and Naik, Praveen and Nimith, K. M. and Acharya, Madhukara and Satyanarayan, M. N. and Adhikari, Airody Vasudeva},
	date-added = {2021-04-18 23:19:05 -0400},
	date-modified = {2021-04-18 23:19:57 -0400},
	doi = {https://doi.org/10.1002/pat.5067},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/pat.5067},
	journal = {Polymers for Advanced Technologies},
	keywords = {blue light emitter, Cyanopyridine, electroluminescence, PLEDs, poly(azomethine)},
	number = {1},
	pages = {131-141},
	title = {New cyanopyridine-based π-conjugative poly(azomethine)s: Synthesis, characterization and electroluminescence studies},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/pat.5067},
	volume = {32},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/pat.5067},
	Bdsk-Url-2 = {https://doi.org/10.1002/pat.5067}}

@article{Verma:2021vk,
	abstract = {Aldehyde reductase (ALR1) and aldose reductase (ALR2) are both oxo-reductase enzymes of aldo-keto reductase (AKR) superfamily involved in several cellular processes. ALR1 plays an important role in colorectal cancer, lungs, and hepatic carcinoma, while ALR2 is involved in diabetic complications like retinopathy, neuropathy, and nephropathy cataract. Both the enzymes take part in distinct physiological processes, however, share more > 70{\%} structural homology. This is the major cause behind the unachieved target selectivity of molecules that entered the development pipeline as ALR2 inhibitors. Chromene analogues have been widely explored for diverse biological activities, including antioxidant and diabetic complication prevention potential. For the identification of spatial fingerprints of target-specific chromene bearing ALR2 inhibitors over ALR1, Gaussian field-based comparative 3D QSAR models were generated on a dataset having ALR1 and ALR2 inhibitory activity. Both the ALR1 and ALR2 3D QSAR models were statistically fit with good predictive ability concerning PLS generated validation constraints. The comparative steric, electrostatic, hydrophobic, HBA, and HBD features were elucidated using respective contour maps for selective target specific favourable activity against ALR2 over ALR1. In addition, the five-point pharmacophores for ALR1 and ALR2 favourable features were also generated using the DHHRR{\_}1 hypothesis for better insight on the distinctive features of ALR2 inhibitors compared to ALR1.},
	annote = {qsar, gui=chem3d},
	author = {Verma, Sant Kumar and Kumar, Niraj and Thareja, Suresh},
	da = {2021/01/07},
	date-added = {2021-04-18 23:16:12 -0400},
	date-modified = {2021-04-18 23:16:17 -0400},
	doi = {10.1007/s11224-020-01714-6},
	id = {Verma2021},
	isbn = {1572-9001},
	journal = {Structural Chemistry},
	title = {Gaussian field-based comparative 3D QSAR modelling for the identification of favourable pharmacophoric features of chromene derivatives as selective inhibitors of ALR2 over ALR1},
	ty = {JOUR},
	url = {https://doi.org/10.1007/s11224-020-01714-6},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1007/s11224-020-01714-6}}

@article{D1NJ00700A,
	abstract = {White-light-emitting materials have attracted significant attention due to their broad applications in displays and lighting. Herein{,} a quadruple-stranded helicate with white-light emission was constructed by co-assembly of bis-β-diketone featuring cyan fluorescence and red light emitting Eu3+ ions in a 2 : 1 stoichiometric ratio. The cyan emission from bis-β-diketone originated from the pendent tetraphenylethylene (TPE){,} a typical AIE molecule featuring strong emission in the aggregation state. The formation of the helicate was verified by 1H NMR{,} 1H DOSY and high-resolution MS analyses. Upon excitation at 390 nm{,} the helicate realized the tunable emission with the colors changing from white light to green in the solid state. After hybridization with a polymer{,} a white-light hybrid material was prepared with the CIE coordinate locating at (0.322{,} 0.332). The absolute luminescence quantum yields were measured to be 16.9%.},
	annote = {gui=lumpac},
	author = {Li, Yuying and Zhou, Yanyan and Yao, Yuan and Gao, Ting and Yan, Pengfei and Li, Hongfeng},
	date-added = {2021-04-18 23:14:22 -0400},
	date-modified = {2021-04-18 23:14:31 -0400},
	doi = {10.1039/D1NJ00700A},
	journal = {New J. Chem.},
	pages = {-},
	publisher = {The Royal Society of Chemistry},
	title = {White-light emission from the quadruple-stranded dinuclear Eu(iii) helicate decorated with pendent tetraphenylethylene (TPE)},
	url = {http://dx.doi.org/10.1039/D1NJ00700A},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D1NJ00700A}}

@article{ijms22073714,
	abstract = {The cell division cycle 25 (Cdc25) protein family plays a crucial role in controlling cell proliferation, making it an excellent target for cancer therapy. In this work, a set of small molecules were identified as Cdc25 modulators by applying a mixed ligand-structure-based approach and taking advantage of the correlation between the chemosensitivity of selected structures and the protein expression pattern of the proposed target. In the first step of the in silico protocol, a set of molecules acting as Cdc25 inhibitors were identified through a new ligand-based protocol and the evaluation of a large database of molecular structures. Subsequently, induced-fit docking (IFD) studies allowed us to further reduce the number of compounds biologically screened. In vitro antiproliferative and enzymatic inhibition assays on the selected compounds led to the identification of new structurally heterogeneous inhibitors of Cdc25 proteins. Among them, J3955, the most active inhibitor, showed concentration-dependent antiproliferative activity against HepG2 cells, with GI50 in the low micromolar range. When J3955 was tested in cell-cycle perturbation experiments, it caused mitotic failure by G2/M-phase cell-cycle arrest. Finally, Western blotting analysis showed an increment of phosphorylated Cdk1 levels in cells exposed to J3955, indicating its specific influence in cellular pathways involving Cdc25 proteins.},
	annote = {gui=drudit},
	article-number = {3714},
	author = {Lauria, Antonino and Martorana, Annamaria and La Monica, Gabriele and Mannino, Salvatore and Mannino, Giuseppe and Peri, Daniele and Gentile, Carla},
	date-added = {2021-04-18 23:10:09 -0400},
	date-modified = {2021-04-18 23:13:28 -0400},
	doi = {10.3390/ijms22073714},
	issn = {1422-0067},
	journal = {International Journal of Molecular Sciences},
	number = {7},
	title = {In Silico Identification of Small Molecules as New Cdc25 Inhibitors through the Correlation between Chemosensitivity and Protein Expression Pattern},
	url = {https://www.mdpi.com/1422-0067/22/7/3714},
	volume = {22},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/1422-0067/22/7/3714},
	Bdsk-Url-2 = {https://doi.org/10.3390/ijms22073714}}

@article{doi:10.1080/09500839.2020.1836414,
	annote = {gui=winmostar},
	author = {I. Tomita and S. Saito},
	date-added = {2021-04-18 23:05:38 -0400},
	date-modified = {2021-04-18 23:06:58 -0400},
	doi = {10.1080/09500839.2020.1836414},
	eprint = {https://doi.org/10.1080/09500839.2020.1836414},
	journal = {Philosophical Magazine Letters},
	number = {1},
	pages = {12-20},
	publisher = {Taylor & Francis},
	title = {Electronic and structural properties of 3D Hopf-linked carbon allotrope: Hopfene},
	url = {https://doi.org/10.1080/09500839.2020.1836414},
	volume = {101},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1080/09500839.20

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branch_name: refs/heads/main

extension: bib