text:
20.1836414}}

@article{DARWISH2021119482,
	abstract = {The tyrosine kinase inhibitors (TKIs) are chemotherapeutic drugs used for targeted therapy of various types of cancer. In literature, there is no existing universal chromogenic reagent used for development of spectrophotometric assay for all TKIs regardless the diversity of their chemical structures. This work discusses, for the first time, the experimental and computational evaluation of chloranilic acid (CLA) as a universal chromogenic reagent for developing a novel 96-microwell spectrophotometric assay (MW-SPA) for TKIs. The reaction of CLA with seven TKIs was examined in different organic solvents of various dielectric constants and polarity indexes. The reaction resulted in an instantaneous formation of intensely purple coloured products with all the investigated TKIs. Spectrophotometric investigations confirmed that the reactions proceeded via the formation of charge-transfer complexes (CTC). The physical parameters (molar absorptivity, molar ratio, association constant and standard free energy) were determined for the CTC of all TKIs. Computational calculations for the relative electron densities on each atom of the TKI molecule and molecular modelling for the CTC were conducted, and the site(s) of interaction on each TKI molecule were determined. Under the optimized conditions, Beer's law correlating the absorbances of the CTC with the concentrations of TKIs were obeyed in the range of 5--500 µg/well with good correlation coefficients (0.9991--0.9998). The limits of detection and quantitation were in the ranges of 1.89--5.09 and 5.74--15.42 µg/well, respectively. The proposed MW-SPA showed high precisions as the values of the relative standard deviations did not exceed 2.01 and 2.45% for the intra- and inter-assay precision, respectively. The accuracy of MW-SPA was proved by recovery studies as the recovery values were in the range of 98.8--103.7%. The proposed MW-SPA was successfully applied for the determination of all TKIs in their bulk forms and pharmaceutical formulations (tablets) with good accuracy and precisions. The proposed MW-SPA is the first assay that can analyse all the TKIs on a single assay system without modifications in the detection wavelength. Additional advantages of the proposed MW-SPA are simple, economic, and more importantly have high throughput. Therefore, the assay can be helpful and beneficial for routine analysis of TKIs in their pharmaceutical formulations in quality control laboratories.},
	annote = {no-access},
	author = {Ibrahim A. Darwish and Nasr Y. Khalil and Hany W. Darwish and Nourah Z. Alzoman and Abdullah M. Al-Hossaini},
	date-added = {2021-04-18 23:04:25 -0400},
	date-modified = {2021-04-18 23:04:37 -0400},
	doi = {https://doi.org/10.1016/j.saa.2021.119482},
	issn = {1386-1425},
	journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
	keywords = {Tyrosine kinase inhibitors, Chloranilic acid, Charge-transfer reaction, 96-Microwell spectrophotometric assay, High-throughput pharmaceutical analysis},
	pages = {119482},
	title = {Spectrophotometric and computational investigations of charge transfer complexes of chloranilic acid with tyrosine kinase inhibitors and application to development of novel universal 96-microwell assay for their determination in pharmaceutical formulations},
	url = {https://www.sciencedirect.com/science/article/pii/S1386142521000585},
	volume = {252},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1386142521000585},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2021.119482}}

@article{ALMENNINGEN2021108951,
	abstract = {To study the effect of π-spacers on dye performance in DSSC, five novel phenothiazine dyes have been prepared where the number of successive thiophenes in the π-spacer was increased from zero to four. Additionally, a dye bearing thieno[3,2-b]thiophene was synthesized, and compared to its unfused bithiophene analogue. When the number of thiophenes were two or more the light absorption properties was significantly better in the region 400--550 nm compared to the dye without a π-spacer. DSSC device testing revealed that the reference dye without a π-spacer gave the best overall performance producing a power conversion efficiency of 5.7% (JSC = 10.1 mA cm−2, VOC = 0.83 V, FF = 0.68), attributed to the superior VOC of this dye. The incorporation of one and two thiophenes resulted in a similar performance as the reference, while incorporation of larger oligothiophenes proved to be deleterious to DSSC-performance. Electrochemical impedance spectroscopy indicates that the voltage drops and performance loss associated with these dyes are due to more facile recombination.},
	annote = {cite-code},
	author = {David Moe Almenningen and Henrik Erring Hansen and Martin Furru Vold and Audun Formo Buene and Vishwesh Venkatraman and Svein Sunde and B{\aa}rd Helge Hoff and Odd Reidar Gautun},
	date-added = {2021-04-18 23:02:47 -0400},
	date-modified = {2021-04-18 23:03:11 -0400},
	doi = {https://doi.org/10.1016/j.dyepig.2020.108951},
	issn = {0143-7208},
	journal = {Dyes and Pigments},
	keywords = {Oligothiophene, Phenothiazine dye, Dye-sensitized solar cell, π-spacer, Electrochemical impedance spectroscopy},
	pages = {108951},
	title = {Effect of thiophene-based π-spacers on N-arylphenothiazine dyes for dye-sensitized solar cells},
	url = {https://www.sciencedirect.com/science/article/pii/S014372082031648X},
	volume = {185},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S014372082031648X},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.dyepig.2020.108951}}

@article{Rocha-Santos:2021vw,
	annote = {mozyme, cite-model, cite-code},
	author = {Rocha-Santos, Acassio and Chaves, Elton Jos{\'e}Ferreira and Grillo, Igor Barden and de Freitas, Amanara Souza and Ara{\'u}jo, Dem{\'e}trius Ant{\^o}nio Machado and Rocha, Gerd Bruno},
	booktitle = {ACS Omega},
	da = {2021/04/06},
	date = {2021/04/06},
	date-added = {2021-04-18 22:59:01 -0400},
	date-modified = {2021-04-18 22:59:08 -0400},
	doi = {10.1021/acsomega.0c02588},
	isbn = {2470-1343},
	journal = {ACS Omega},
	journal1 = {ACS Omega},
	m3 = {doi: 10.1021/acsomega.0c02588},
	month = {04},
	number = {13},
	pages = {8764--8777},
	publisher = {American Chemical Society},
	title = {Thermochemical and Quantum Descriptor Calculations for Gaining Insight into Ricin Toxin A (RTA) Inhibitors},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acsomega.0c02588},
	volume = {6},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acsomega.0c02588}}

@article{Nadiveedhi:2021wl,
	annote = {qsar, gui=chemdes},
	author = {Nadiveedhi, Maheshwara Reddy and Nuthalapati, Poojith and Gundluru, Mohan and Yanamula, Mohan Reddy and Kallimakula, Saritha Venkatareddy and Pasupuleti, Visweswara Rao and Avula, Vijaya Kumar Reddy and Vallela, Swetha and Zyryanov, Grigory Vasilievich and Balam, Satheesh Krishna and Cirandur, Suresh Reddy},
	booktitle = {ACS Omega},
	da = {2021/02/02},
	date = {2021/02/02},
	date-added = {2021-04-18 22:56:01 -0400},
	date-modified = {2021-04-18 22:56:49 -0400},
	doi = {10.1021/acsomega.0c05302},
	isbn = {2470-1343},
	journal = {ACS Omega},
	journal1 = {ACS Omega},
	m3 = {doi: 10.1021/acsomega.0c05302},
	month = {02},
	number = {4},
	pages = {2934--2948},
	publisher = {American Chemical Society},
	title = {Green Synthesis, Antioxidant, and Plant Growth Regulatory Activities of Novel α-Furfuryl-2-alkylaminophosphonates},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acsomega.0c05302},
	volume = {6},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acsomega.0c05302}}

@article{Huang:2021vl,
	author = {Huang, Shun and Liu, Wenfeng and Li, Yonglian and Zhang, Kun and Zheng, Xi and Wu, Hubing and Tang, Ganghua},
	booktitle = {ACS Chemical Neuroscience},
	da = {2021/02/03},
	date = {2021/02/03},
	date-added = {2021-04-18 22:54:53 -0400},
	date-modified = {2021-04-18 22:54:59 -0400},
	doi = {10.1021/acschemneuro.0c00578},
	journal = {ACS Chemical Neuroscience},
	journal1 = {ACS Chem. Neurosci.},
	m3 = {doi: 10.1021/acschemneuro.0c00578},
	month = {02},
	number = {3},
	pages = {419--429},
	publisher = {American Chemical Society},
	title = {Design, Synthesis, and Activity Study of Cinnamic Acid Derivatives as Potent Antineuroinflammatory Agents},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acschemneuro.0c00578},
	volume = {12},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acschemneuro.0c00578}}

@article{Torres:2021vr,
	annote = {no-calc},
	author = {Torres, Marcelo D. T. and Cao, Jicong and Franco, Octavio L. and Lu, Timothy K. and de la Fuente-Nunez, Cesar},
	booktitle = {ACS Nano},
	da = {2021/02/23},
	date = {2021/02/23},
	date-added = {2021-04-18 22:53:46 -0400},
	date-modified = {2021-04-18 22:53:52 -0400},
	doi = {10.1021/acsnano.0c09509},
	isbn = {1936-0851},
	journal = {ACS Nano},
	journal1 = {ACS Nano},
	m3 = {doi: 10.1021/acsnano.0c09509},
	month = {02},
	number = {2},
	pages = {2143--2164},
	publisher = {American Chemical Society},
	title = {Synthetic Biology and Computer-Based Frameworks for Antimicrobial Peptide Discovery},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acsnano.0c09509},
	volume = {15},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acsnano.0c09509}}

@article{Kriz:2021ue,
	annote = {cite-code, cite-model},
	author = {K{\v r}{\'\i}{\v z}, Kristian and Nov{\'a}{\v c}ek, Martin and {\v R}ez{\'a}{\v c}, Jan},
	booktitle = {Journal of Chemical Theory and Computation},
	da = {2021/03/09},
	date = {2021/03/09},
	date-added = {2021-04-18 22:52:30 -0400},
	date-modified = {2021-04-18 22:52:37 -0400},
	doi = {10.1021/acs.jctc.0c01341},
	isbn = {1549-9618},
	journal = {Journal of Chemical Theory and Computation},
	journal1 = {J. Chem. Theory Comput.},
	m3 = {doi: 10.1021/acs.jctc.0c01341},
	month = {03},
	number = {3},
	pages = {1548--1561},
	publisher = {American Chemical Society},
	title = {Non-Covalent Interactions Atlas Benchmark Data Sets 3: Repulsive Contacts},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.jctc.0c01341},
	volume = {17},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c01341}}

@article{CAO2021118139,
	abstract = {New particle formation (NPF) is the main source of atmospheric aerosols, and amino acids have been detected as the important components of atmospheric particulate matter. However, the role played by amino acids with different functional groups in the initial events of nucleation remains unclear. In this study, the interactions of alanine (Ala) and serine (Ser), which differ structurally by one hydroxyl group, with sulfuric acid were studied at the M06-2X/6-311 + G (d, p) theory level. Structural and thermochemical analysis results show that in small clusters, the introduction of the Ser's hydroxyl groups leads to the synergistic effect, which promotes proton transfer and improves the stability of the clusters. With the increase of cluster's size, the synergistic effect gradually reduces, the introduction of hydroxyl groups hinders the formation of hydrogen bonds between amino and carboxyl groups of Ser molecules with sulfuric acid molecules, resulting in the steric effect, reducing the stability of the clusters. Atmospheric relevance analysis results show that the formation rates of the clusters are positively correlated with the concentrations of sulfuric acid and amino acid, but negatively correlated with temperature. The temperature dependence of (SA)m (Ser)m is lower than that of (SA)n (Ala)n (n, m = 1--2, n = m), indicating for small clusters, the synergistic effect improves the stability of the clusters and plays an important role in the formation rates. The formation rates of (SA)m (Ser)m are slightly lower than that of (SA)n (Ala)n (n, m = 3--4), indicating for large clusters, the steric effect reduces the stability of the clusters and the concentrations of amino acid and sulfuric acid, temperature have greater influence on the formation rates.},
	annote = {no-access},
	author = {Hui Cao and Yi-Rong Liu and Teng Huang and Shuai Jiang and Zi-Hang Wang and Ying Liu and Ya-Juan Feng and Wei Huang},
	date-added = {2021-04-18 22:49:41 -0400},
	date-modified = {2021-04-18 22:49:47 -0400},
	doi = {https://doi.org/10.1016/j.atmosenv.2020.118139},
	issn = {1352-2310},
	journal = {Atmospheric Environment},
	keywords = {New particle formation, Amino acids, Proton transfer, Synergistic effect, Steric effect, Formation rate},
	pages = {118139},
	title = {Contributions of alanine and serine to sulfuric acid-based homogeneous nucleation},
	url = {https://www.sciencedirect.com/science/article/pii/S1352231020308694},
	volume = {246},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1352231020308694},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.atmosenv.2020.118139}}

@article{Chandrasekhar:2021vy,
	abstract = {In humans, cystatin C mediated amyloid aggregation is quite detrimental. It is deemed to actuate intra-cerebral haemorrhaging, stroke, paralysis and further, turns out to be fatal under exigent circumstances. Especially, the domain swapped dimerization of cystatin C is the pathogenic trigger that propels its amyloidosis. Targeting the protein at this initial pathogenic stage could be effective in arresting cystatin C amyloid formation and its eventual aggregation. In our current analysis, using a logically assertive coherent computational pipeline, we have proffered an efficacious peptide based therapeutic (due to its benefits over small molecules) against the domain swapped cystatin C amyloid like dimer (CCAD) pre-fibril. Wherein, the tripeptide, `LVN'has effectually decreased the average beta sheet content (a distinct pathogenic aspect of amyloids) of CCAD from 49 to 43{\%}. Findings from discrete molecular dynamics simulation through intramolecular hydrogen bond analysis, covariance matrix, free energy landscape and solvent accessible surface area have further substantiated that, upon interaction, LVN has steered CCAD from its distinct pathogenic behaviour. Besides, the thermal unfolding simulation indicated that due to LVN's confluence with CCAD, the phase transition of the complex to a flexible state from a rigid phase, occurs with a relatively lower temperature and energy, compared to peptide unbound pathogenic CCAD. Hence, the consistent findings from various computational tools anticipate that LVN tripeptide could be a potent promising candidate in mitigating cystatin C amyloid aggregation in humans.},
	annote = {gui=scigress, cite-code, cite-model},
	author = {Chandrasekhar, G. and Rajasekaran, R.},
	da = {2021/06/01},
	date-added = {2021-04-18 22:47:59 -0400},
	date-modified = {2021-04-18 22:48:08 -0400},
	doi = {10.1007/s10989-021-10191-2},
	id = {Chandrasekhar2021},
	isbn = {1573-3904},
	journal = {International Journal of Peptide Research and Therapeutics},
	number = {2},
	pages = {1555--1575},
	title = {In Silico Therapeutic Peptide Design Against Pathogenic Domain Swapped Human Cystatin C Dimer},
	ty = {JOUR},
	url = {https://doi.org/10.1007/s10989-021-10191-2},
	volume = {27},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1007/s10989-021-10191-2}}

@article{doi:10.1177/1747519820988806,
	abstract = { Catalysis using supported gold nanoparticles has attracted significant research interest due to their unique properties and potential that is directly related to their particle size. An efficient one-pot, three-component procedure is developed for the preparation of pyrimido[4,5-b][1,6]naphthyridin-4(1H)-one derivatives (4a--h) by cyclocondensation of 6-amino-2-thioxo-2,3-dihydropyrimidin-4(1H)-one (1), aromatic aldehydes (2), and 1-benzylpiperidin-4-one (3) in the presence of zeolite-nano Au as a green catalyst in ethanol at 80 $\,^{\circ}$C. The presented methodology has a number of advantages including a reusable catalyst, easy access, short reaction times, high yields, and an easy work-up. The nanogold catalyst is characterized by X-ray diffraction and transmission electron microscopy. The structures of the prepared compounds are established by elemental analyses and spectral data (infrared, mass spectrometry, 1H, and 13C NMR). While molecular docking studies show that products 4a and 4c have binding affinities with the active site of CDKs. A bio-evaluation assay revealed that some of the products exhibit strong to moderate effects against proliferation of Huh7 in an in vitro model of human liver cancer cells as confirmed by morphological alteration. Compounds 4c and 4a offer the lowest IC50 values at 22.5 and 39 µM, respectively. },
	annote = {gui=moe},
	author = {Elshimaa M Eid and Huwaida ME Hassaneen and Samah A Loutfy and Taher Salaheldin},
	date-added = {2021-04-18 20:37:51 -0400},
	date-modified = {2021-04-18 22:46:14 -0400},
	doi = {10.1177/1747519820988806},
	eprint = {https://doi.org/10.1177/1747519820988806},
	journal = {Journal of Chemical Research},
	pages = {1747519820988806},
	title = {Preparation of pyrimido[4,5-b][1,6]naphthyridin-4(1H)-one derivatives using a zeolite--nanogold catalyst and their in vitro evaluation as anticancer agent},
	url = {https://doi.org/10.1177/1747519820988806},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1177/1747519820988806}}

@article{TAN2021129286,
	abstract = {Hidden mycotoxins have been reported to be ``protected'' by macromolecular substances to escape routine determination, but release to free mycotoxins under gastrointestinal conditions. Nowadays, the hidden zearalenone (ZEN) that binding with macromolecular zein has been found in maize. However, the binding mechanism of ZEN with zein in maize has not been clarified. In this study, the formation of ZEN-zein complex was investigated applying ultrafiltration, multi-spectroscopic and molecular modeling techniques. The steady-state and transient fluorescence analysis suggested the ZEN could interact with zein to form the complex driven by hydrophobic force and hydrogen bonds, which is in accordance with the molecular modeling studies. The conformational changes of zein induced by binding with ZEN were revealed by Fourier transform infrared spectroscopy (FTIR) and circular dichroism (CD). Elucidating the binding mechanism between zein and ZEN could help the development of detecting hidden ZEN and guarantee the safety of maize products.},
	annote = {cite-code},
	author = {Hongxia Tan and Hongyuan Zhou and Ting Guo and Yuhao Zhang and Liang Ma},
	date-added = {2021-04-18 20:35:12 -0400},
	date-modified = {2021-04-18 20:35:50 -0400},
	doi = {https://doi.org/10.1016/j.foodchem.2021.129286},
	issn = {0308-8146},
	journal = {Food Chemistry},
	keywords = {Zein, Zearalenone, Maize, Hidden zearalenone, Interaction, Mechanism},
	pages = {129286},
	title = {Integrated multi-spectroscopic and molecular modeling techniques to study the formation mechanism of hidden zearalenone in maize},
	url = {https://www.sciencedirect.com/science/article/pii/S0308814621002910},
	volume = {351},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0308814621002910},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.foodchem.2021.129286}}

@article{https://doi.org/10.1002/jcc.26509,
	abstract = {Abstract The assessment of the radiolytic stability of media is an important task in the fields of nuclear power engineering and radiochemistry. Such studies must be carried out in special laboratory conditions with the use of sources of ionizing radiation, which may increase personal doses of the staff. In addition, difficulties arise in studying the products of irradiated media. While it is impossible to abandon experiments to obtain reliable results in this area, computational methods of quantum chemistry can reduce the number of experiments and help understand the mechanisms of the reactions that occur during radiolysis. Here we would like to present a software shell of the Qb@ll program performing time-dependent density functional theory simulations of the radiolysis process.},
	annote = {cite-code, cite-model},
	author = {Andreadi, Nikolai and Mitrofanov, Artem and Eliseev, Artem and Matveev, Petr and Kalmykov, Stepan and Petrov, Vladimir},
	date-added = {2021-04-18 20:34:41 -0400},
	date-modified = {2021-04-18 20:34:46 -0400},
	doi = {https://doi.org/10.1002/jcc.26509},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/jcc.26509},
	journal = {Journal of Computational Chemistry},
	keywords = {alpha radiolysis, radiolysis simulation, software shell, TDDFT},
	number = {13},
	pages = {944-950},
	title = {PyRad: A software shell for simulating radiolysis with Qball package},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26509},
	volume = {42},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/jcc.26509},
	Bdsk-Url-2 = {https://doi.org/10.1002/jcc.26509}}

@article{doi:10.1080/10286020.2021.1906232,
	annote = {no-access},
	author = {Hao-Ran Sun and Jia-Jia Wang and Bo Zhen and Xue Wang and Xin-Yue Suo and Ming-Bao Lin and Jian-Dong Jiang and Teng-Fei Ji},
	date-added = {2021-04-18 20:33:14 -0400},
	date-modified = {2021-04-18 20:33:47 -0400},
	doi = {10.1080/10286020.2021.1906232},
	eprint = {https://doi.org/10.1080/10286020.2021.1906232},
	journal = {Journal of Asian Natural Products Research},
	note = {PMID: 33779421},
	number = {0},
	pages = {1-9},
	publisher = {Taylor & Francis},
	title = {Hypseudohenrins I − K: three new polycyclic polyprenylated acylphloroglucinol derivatives from Hypericum pseudohenryi},
	url = {https://doi.org/10.1080/10286020.2021.1906232},
	volume = {0},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1080/10286020.2021.1906232}}

@article{doi:10.1142/S2737416521500137,
	abstract = { It is of great importance for the pharmaceutical industry to find therapeutic substances extracted from natural sources, which are abundant, obtained with low costs and presenting the antiviral potential for the treatment of Zika virus (ZIKV) and COVID-19. Tangeretin (TAN) is a citrus polymethoxyflavone from Citrus reticulata peel oil with known antiviral activities, whose physico-chemical properties are not reported. The present study aimed to investigate by a theoretical screening of electronic, structural properties and pharmacodynamic and pharmacokinetic parameters that characterize TAN as a therapeutic drug in the treatment and prevention of zika fever and COVID-19. The molecule reached its minimum energy-forming state of −795.85747kJ/mol and the HOMO and LUMO boundary orbitals reactivity descriptors suggest that the compound is stable and does not tend to be reactive in intermolecular interactions. The ligand connects to the NS1 ZIKV receptor with strong H-bond interactions, also connects with the NS5 ZIKV receptor in a competitive effect with the SAM inhibitor and acts in a supplementary effect with the N3 inhibitor and the BRT drug in the Mpro SARS-CoV-2 receptor. The properties of ADMET shows that the compound suffers few amounts of drug alterations because it inhibits the metabolic enzymes CYP2C9 and CYP3A4 and penetrates the central nervous system, without accumulation of drug residues in the blood or in the lumen in the gastrointestinal tract, without risk of toxicity to the patient. With the results obtained, it is possible to identify TAN as a promising pharmacological tool for the treatment and prevention of Zika fever and COVID-19. },
	annote = {cite-code, cite-model},
	author = {Rocha, Matheus Nunes da and Alves, Daniela Ribeiro and Marinho, Marcia Machado and Morais, Selene Maia de and Marinho, Emmanuel Silva},
	date-added = {2021-04-18 20:31:20 -0400},
	date-modified = {2021-04-19 00:39:37 -0400},
	doi = {10.1142/S2737416521500137},
	eprint = {https://doi.org/10.1142/S2737416521500137},
	journal = {Journal of Computational Biophysics and Chemistry},
	pages = {2150013},
	title = {Virtual Screening of Citrus Flavonoid Tangeretin: A Promising Pharmacological Tool for the Treatment and Prevention of Zika fever and COVID-19},
	url = {https://doi.org/10.1142/S2737416521500137},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1142/S2737416521500137}}

@article{Andrade:2021we,
	abstract = {Bacterial infections represent a serious health care problem mainly due to the misuse and overuse of antibiotics, with consequent emergence of multidrug resistant bacterial strains. Then, because the urgent need to find novel and alternative antibacterial agents, the present work focuses on the synthesis of arylfuran derivatives with potential antimicrobial activity. Eighteen arylfuran derivatives were synthesized and evaluated for their antibacterial activity against Staphylococcus aureus, Escherichia coli and Pseudomonas aeruginosa. Among them, seven compounds containing an amino group in their structure showed activity, with compound 24 being the most effective against both Gram-negative (E. coli, MIC = 49 µM) and Gram-positive (S. aureus, MIC = 98 µM) bacteria, besides having exhibited a modest activity against P. aeruginosa (MIC = 770 µM). In addition, based on in silico studies, this is a druglike compound since it does not violate any rules for predicting oral bioavailability. In this context, the significant antibacterial potential and the low similarity with known antibiotics indicate the innovative aspect of compound 24.},
	annote = {gui=sybylx, cite-code, cite-model},
	author = {Andrade, Marina M. S. and Protti, {\'I}caro F. and Maltarollo, Vin{\'\i}cius G. and da Costa, Ygor F. G. and de Moraes, Wesley G. and Moreira, Nicole F. and Garcia, Giovana G. and Caran, Gabriel F. and Ottoni, Flaviano M. and Alves, Ricardo J. and Moreira, Carolina P. S. and Martins, Helen R. and Alves, Maria Silvana and de Oliveira, Renata B.},
	da = {2021/02/17},
	date-added = {2021-04-18 20:28:20 -0400},
	date-modified = {2021-04-18 20:28:26 -0400},
	doi = {10.1007/s00044-021-02711-y},
	id = {Andrade2021},
	isbn = {1554-8120},
	journal = {Medicinal Chemistry Research},
	title = {Synthesis of arylfuran derivatives as potential antibacterial agents},
	ty = {JOUR},
	url = {https://doi.org/10.1007/s00044-021-02711-y},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1007/s00044-021-02711-y}}

@article{doi:10.1177/0040517521994496,
	abstract = { Two halochromic red fluorescent dyes, whose chromophores are the same as Nile red, were synthesized by introducing dibutyl- and dihexyl-substituents for improving their affinity toward chemically resistant and hydrophobic fibers made of high molecular weight polyethylene. The optical properties of the two synthesized dyes (Dibutyl NR, Dihexyl NR) compared with Ethyl NR (Nile red), such as the maximum absorption, Stokes shift, molar absorption coefficient, and quantum yield, were almost the same. However, the most hydrophobic Dihexyl NR exhibited the best washability of the three dyes. It was shown that the change of both the color and the fluorescence emission properties can be achieved not only in a hydrochloric acid solution but also inside the polyethylenic fiber on exposure to the gaseous phase of hydrogen chloride even at very low concentrations. The sensing performance was maintained even after several repeats. The highly sensitive and visible fluorescent acid gas sensing textile sensor having washability and reusability was fabricated. },
	annote = {gui=chem3d},
	author = {Junheon Lee and Heejung Jun and Yasuhiro Kubota and Taekyeong Kim},
	date-added = {2021-04-18 20:25:56 -0400},
	date-modified = {2021-04-18 20:26:47 -0400},
	doi = {10.1177/0040517521994496},
	eprint = {https://doi.org/10.1177/0040517521994496},
	journal = {Textile Research Journal},
	pages = {0040517521994496},
	title = {Synthesis of red fluorescent dye with acid gas sensitive optical properties and fabrication of a washable and wearable textile sensor},
	url = {https://doi.org/10.1177/0040517521994496},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1177/0040517521994496}}

@article{Finkelstein:2021tf,
	annote = {no-calc},
	author = {Finkelstein, Joshua and Smith, Justin S. and Mniszewski, Susan M. and Barros, Kipton and Negre, Christian F. A. and Rubensson, Emanuel H. and Niklasson, Anders M. N.},
	booktitle = {Journal of Chemical Theory and Computation},
	da = {2021/04/13},
	date = {2021/04/13},
	date-added = {2021-04-18 20:24:29 -0400},
	date-modified = {2021-04-18 20:24:36 -0400},
	doi = {10.1021/acs.jctc.1c00057},
	isbn = {1549-9618},
	journal = {Journal of Chemical Theory and Computation},
	journal1 = {J. Chem. Theory Comput.},
	m3 = {doi: 10.1021/acs.jctc.1c00057},
	month = {04},
	number = {4},
	pages = {2256--2265},
	publisher = {American Chemical Society},
	title = {Mixed Precision Fermi-Operator Expansion on Tensor Cores from a Machine Learning Perspective},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.jctc.1c00057},
	volume = {17},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.1c00057}}

@article{Liu:2021ud,
	annote = {cite-code, cite-model},
	author = {Liu, Yang and Liu, Yue and Nytka, Marianna and Huang, Shu R. and Lemr, Karel and Ture{\v c}ek, Franti{\v s}ek},
	booktitle = {Journal of the American Society for Mass Spectrometry},
	da = {2021/04/07},
	date = {2021/04/07},
	date-added = {2021-04-18 20:23:16 -0400},
	date-modified = {2021-04-18 20:23:21 -0400},
	doi = {10.1021/jasms.1c00019},
	isbn = {1044-0305},
	journal = {Journal of the American Society for Mass Spectrometry},
	journal1 = {J. Am. Soc. Mass Spectrom.},
	m3 = {doi: 10.1021/jasms.1c00019},
	month = {04},
	number = {4},
	pages = {1041--1052},
	publisher = {American Society for Mass Spectrometry. Published by the American Chemical Society. All rights reserved.},
	title = {Probing d- and l-Adrenaline Binding to β2-Adrenoreceptor Peptide Motifs by Gas-Phase Photodissociation Cross-Linking and Ion Mobility Mass Spectrometry},
	ty = {JOUR},
	url = {https://doi.org/10.1021/jasms.1c00019},
	volume = {32},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/jasms.1c00019}}

@article{Liu:2021ut,
	annote = {cite-code},
	author = {Liu, Yue and Ma, Congcong and Leonen, Calvin J. A. and Chatterjee, Champak and Nov{\'a}kov{\'a}, Gabriela and Marek, Ale{\v s} and Ture{\v c}ek, Franti{\v s}ek},
	booktitle = {Journal of the American Society for Mass Spectrometry},
	da = {2021/03/03},
	date = {2021/03/03},
	date-added = {2021-04-18 20:22:17 -0400},
	date-modified = {2021-04-18 20:22:22 -0400},
	doi = {10.1021/jasms.0c00459},
	isbn = {1044-0305},
	journal = {Journal of the American Society for Mass Spectrometry},
	journal1 = {J. Am. Soc. Mass Spectrom.},
	m3 = {doi: 10.1021/jasms.0c00459},
	month = {03},
	number = {3},
	pages = {772--785},
	publisher = {American Society for Mass Spectrometry. Published by the American Chemical Society. All rights reserved.},
	title = {Tackling a Curious Case: Generation of Charge-Tagged Guanosine Radicals by Gas-Phase Electron Transfer and Their Characterization by UV--vis Photodissociation Action Spectroscopy and Theory},
	ty = {JOUR},
	url = {https://doi.org/10.1021/jasms.0c00459},
	volume = {32},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/jasms.0c00459}}

@article{Ahuja:2021vb,
	annote = {cite-code},
	author = {Ahuja, Kabir and Green, William H. and Li, Yi-Pei},
	booktitle = {Journal of Chemical Theory and Computation},
	da = {2021/02/09},
	date = {2021/02/09},
	date-added = {2021-04-18 20:20:53 -0400},
	date-modified = {2021-04-18 20:21:12 -0400},
	doi = {10.1021/acs.jctc.0c00971},
	isbn = {1549-9618},
	journal = {Journal of Chemical Theory and Computation},
	journal1 = {J. Chem. Theory Comput.},
	m3 = {doi: 10.1021/acs.jctc.0c00971},
	month = {02},
	number = {2},
	pages = {818--825},
	publisher = {American Chemical Society},
	title = {Learning to Optimize Molecular Geometries Using Reinforcement Learning},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.jctc.0c00971},
	volume = {17},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jctc.0c00971}}

@article{D0SC02342F,
	abstract = {225Ac-based radiopharmaceuticals have the potential to become invaluable in designated cancer therapy. However{,} the limited understanding of the solution chemistry and bonding properties of actinium has hindered the development of existing and emerging targeted radiotherapeutics{,} which also poses a significant challenge in the discovery of new agents. Herein{,} we report the geometric and electronic structural properties of hydrated AcIII cations in the [AcIII(H2O)n]3+ (n = 4--11) complexes in aqueous solution and gas-phase using density functional theory. We found that nine water molecules coordinated to the AcIII cation is the most stable complex due to an enhanced hydration Gibbs free energy. This complex adopts a closed-shell 18-electron configuration (1S21P61D10) of a superatom state{,} which indicates a non-negligible covalent character and involves H2O → AcIII σ donation interaction between s-/p-/d-type atomic orbitals of the Ac atom and 2p atomic orbitals of the O atoms. Furthermore{,} potentially existing 10-coordinated complexes need to overcome an energy barrier (>0.10 eV) caused by hydrogen bonding to convert to 9-coordination. These results imply the importance of superatom states in actinide chemistry generally{,} and specifically in AcIII solution chemistry{,} and highlight the conversion mechanism between different coordination numbers.},
	annote = {cite-code},
	author = {Gao, Yang and Grover, Payal and Schreckenbach, Georg},
	date-added = {2021-04-18 20:16:48 -0400},
	date-modified = {2021-04-18 20:16:53 -0400},
	doi = {10.1039/D0SC02342F},
	issue = {7},
	journal = {Chem. Sci.},
	pages = {2655-2666},
	publisher = {The Royal Society of Chemistry},
	title = {Stabilization of hydrated AcIII cation: the role of superatom states in actinium-water bonding},
	url = {http://dx.doi.org/10.1039/D0SC02342F},
	volume = {12},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D0SC02342F}}

@article{Parida:2021wp,
	annote = {cite-model},
	author = {Parida, Santanu and Sahoo, Madhusmita and N, Abharana and Tromer, Raphael M. and Galvao, Douglas S. and Dhara, Sandip},
	booktitle = {The Journal of Physical Chemistry C},
	da = {2021/02/11},
	date = {2021/02/11},
	date-added = {2021-04-18 20:12:02 -0400},
	date-modified = {2021-04-18 20:15:30 -0400},
	doi = {10.1021/acs.jpcc.0c10669},
	isbn = {1932-7447},
	journal = {The Journal of Physical Chemistry C},
	journal1 = {J. Phys. Chem. C},
	m3 = {doi: 10.1021/acs.jpcc.0c10669},
	month = {02},
	number = {5},
	pages = {3225--3234},
	publisher = {American Chemical Society},
	title = {Effect of Oxygen and Aluminum Incorporation on the Local Structure of GaN Nanowires: Insight from Extended X-ray Absorption Fine Structure Analysis},
	ty = {JOUR},
	url = {https://doi.org/10.1021/acs.jpcc.0c10669},
	volume = {125},
	year = {2021},
	year1 = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1021/acs.jpcc.0c10669}}

@article{CARSON2021120236,
	abstract = {When constructed out of two identical, dissymmetrical, bidentate ligands, square planar platinum(II) complexes may take the form of two isomers, with either `head-to-head' (HH) or `head-to-tail' (HT) orientations. These two isomers display a different footprint which may impact their respective ability to interact with natural biomolecules. Such a platinum(II) complex composed of two 3-(pyridin-2-yl)-[1,2,4]triazolo[4,3-a]pyridine chelates has recently been reported as an excellent guanine quadruplex (G4) binder, with a crystal structure that reveals one binder on each G4 face. However the resolution of the nucleic acid crystal structure does not allow to definitively identify which isomer resides at the 5′ G4 end. This manuscript explores the energetic, kinetic and structural aspects of the isomerization between the HH and HT isomers, using Density Functional Theory (DFT) calculations of energy and geometry, 1H NMR and UV--visible spectroscopies, and X-ray crystallography, with the assistance of the more labile copper(II) surrogate, and using an analogous CH-containing ligand as control.},
	annote = {no-access},
	author = {Jacob Joel Kirsh Carson and Caitlin Elizabeth Miron and Jingwei Luo and Jean-Louis Mergny and Laura {van Staalduinen} and Zongchao Jia and Anne Petitjean},
	date-added = {2021-04-18 20:11:39 -0400},
	date-modified = {2021-04-18 20:11:43 -0400},
	doi = {https://doi.org/10.1016/j.ica.2020.120236},
	issn = {0020-1693},
	journal = {Inorganica Chimica Acta},
	keywords = {Nitrogen-based chelates, Complex shape, Platinum(II), Copper(II), Isomerization},
	pages = {120236},
	title = {Exploration of head-to-tail and head-to-head isomers of a guanine quadruplex platinum-based binder},
	url = {https://www.sciencedirect.com/science/article/pii/S0020169320314365},
	volume = {518},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0020169320314365},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.ica.2020.120236}}

@article{https://doi.org/10.1111/bcpt.13479,
	abstract = {Abstract Solidagenone (SOL) is a labdane-type diterpenoid found in Solidago chilensis, a plant traditionally used to treat skin diseases, kidney pain and ovarian inflammation. In this study, the topical anti-inflammatory activity of SOL was evaluated using in vivo and in silico assays. Croton oil-, arachidonic acid (AA)- and phenol-induced ear oedema mouse models were applied in the in vivo studies. Myeloperoxidase (MPO) and N-acetyl-β-D-glucosaminidase (NAG) activities and tumour necrosis factor alpha (TNF-α), interleukin-6 (IL-6) and nitric oxide (NO) levels were determined, as well as histopathological analyses were conducted. Interaction profiles between SOL and cyclooxygenase-1 (COX-1), cyclooxygenase-2 (COX-2), glucocorticoid receptor, estradiol-17-β-dehydrogenase and prostaglandin-E(2)-9-reductase were established using molecular docking. SOL significantly inhibited croton oil-, AA- and phenol-induced ear oedema (P < .001) at doses of 0.1, 0.5 and 1.0 mg/ear. The MPO and NAG activities and TNF-α, IL-6 and NO levels were decreased (P < .001). The histopathological data revealed that inflammatory parameters (oedema thickness, leucocyte infiltration and vasodilatation) were reduced by treatment with SOL at doses of 0.1, 0.5 and 1.0 mg/ear. The docking study showed that SOL interacts with COX-1 and prostaglandin-E(2)-9-reductase through hydrogen bonding, inhibiting these enzymes. These results indicate that SOL may be a promising compound for the treatment of cutaneous inflammatory disorders and has potential as a topical anti-inflammatory agent.},
	author = {Valverde, Simone S. and Santos, Bruna Celeida S. and de Oliveira, Tem{\'\i}stocles B. and Gon{\c c}alves, Guilherme C. and de Sousa, Orlando V.},
	date-added = {2021-04-18 20:10:43 -0400},
	date-modified = {2021-04-18 20:10:43 -0400},
	doi = {https://doi.org/10.1111/bcpt.13479},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1111/bcpt.13479},
	journal = {Basic \& Clinical Pharmacology \& Toxicology},
	keywords = {cyclooxygenase, inflammation, molecular docking, prostaglandin-E(2)-9-reductase, solidagenone},
	number = {1},
	pages = {91-102},
	title = {Solidagenone from Solidago chilensis Meyen inhibits skin inflammation in experimental models},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1111/bcpt.13479},
	volume = {128},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1111/bcpt.13479},
	Bdsk-Url-2 = {https://doi.org/10.1111/bcpt.13479}}

@article{Bokhtia:2021:1573-4064:71,
	abstract = {Background: Bacterial infections are considered as one of the major global health threats, so it is very essential to design and develop new antibacterial agents to overcome the drawbacks of existing antibacterial agents. Methods: The aim of this work is to synthesize a series
of new fluoroquinolone-3-carboxamide amino acid conjugates by molecular hybridization. We utilized benzotriazole chemistry to synthesize the desired hybrid conjugates. Results: All the conjugates were synthesized in good yields, characterized, evaluated for their antibacterial activity.
The compounds were screened for their antibacterial activity using methods adapted from the Clinical and Laboratory Standards Institute. Synthesized conjugates were tested for activity against medically relevant pathogens; Escherichia coli (ATCC 25922), Pseudomonas aeruginosa (ATCC 27856)
Staphylococcus aureus (ATCC 25923) and Enterococcus faecalis (ATCC 19433). Conclusion: The observed antibacterial experimental data indicates the selectivity of our synthesized conjugates against E.Coli. The protecting group on amino acids decreases the antibacterial activity. The synthesized
conjugates are non-toxic to the normal cell lines. The experimental data were supported by computational studies.},
	annote = {no-access},
	author = {Bokhtia, Riham M. and Panda, Siva S. and Girgis, Adel S. and Honkanadavar, Hitesh H. and Ibrahim, Tarek S. and George, Riham F. and Kashef, Mona T. and Fayad, Walid and Sakhuja, Rajeev and Abdel-Aal, Eatedal H. and Al-Mahmoudy, Amany M. M.},
	date-added = {2021-04-18 20:10:01 -0400},
	date-modified = {2021-04-18 20:10:21 -0400},
	doi = {doi:10.2174/1573406415666190904143852},
	issn = {1573-4064},
	itemtype = {ARTICLE},
	journal = {Medicinal Chemistry},
	keyword = {conjugates, molecular modeling, fluoroquinolone, antimicrobial, amino acid, Antibacterial agents},
	number = {1},
	pages = {71-84},
	parent_itemid = {infobike://ben/mc},
	publishercode = {ben},
	title = {Fluoroquinolone-3-carboxamide Amino Acid Conjugates: Synthesis, Antibacterial Properties And Molecular Modeling Studies},
	url = {https://www.ingentaconnect.com/content/ben/mc/2021/00000017/00000001/art00009},
	volume = {17},
	year = {2021},
	Bdsk-Url-1 = {https://www.ingentaconnect.com/content/ben/mc/2021/00000017/00000001/art00009},
	Bdsk-Url-2 = {https://doi.org/10.2174/1573406415666190904143852}}

@article{doi:10.1063/5.0032713,
	annote = {cite-code, cite-model},
	author = {Das,Sambit Kumar and Chakraborty,Sabyasachi and Ramakrishnan,Raghunathan},
	date-added = {2021-04-18 20:05:24 -0400},
	date-modified = {2021-04-18 20:05:44 -0400},
	doi = {10.1063/5.0032713},
	eprint = {https://doi.org/10.1063/5.0032713},
	journal = {The Journal of Chemical Physics},
	number = {4},
	pages = {044113},
	title = {Critical benchmarking of popular composite thermochemistry models and density functional approximations on a probabilistically pruned benchmark dataset of formation enthalpies},
	url = {https://doi.org/10.1063/5.0032713},
	volume = {154},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1063/5.0032713}}

@article{POPOVIC2021302,
	abstract = {In-depth kinetic and column adsorption study for diclofenac, DCF, heavy-metal and oxyanions adsorption on highly effective amino-functionalized lignin-based microsphere adsorbent (A-LMS) is examined. The A-LMS was synthesized via inverse suspension copolymerization of industrial kraft lignin with the amino containing grafting-agent (polyethylene imine), and an epoxy chloropropane cross-linker. The batch adsorption results indicated process spontaneity and feasibility of a high removal capacity: DCF(151.13)>>Cd2+(74.84)>Cr(VI)(54.20)>As(V)(53.12)>Ni2+(49.42 mg g−1). The quantum chemical calculated interaction energies reveal stabilization of the A-LMS/DCF complex through the electrostatics and van der Waals interactions. The results from the pseudo-second order and Weber-Morris fitting indicate a fast removal rate; thus, column tests were undertaken. The single resistance mass transfer model, i.e. the mass transfer (kfa) and diffusion coefficient (Deff), shows pore diffusional transport as a rate limiting step. The fitting of the fixed bed column data with empirical models demonstrates the influences of flow rate and adsorbate inlet concentration on the breakthrough behavior. Pore surface diffusion modeling (PSDM) expresses mass transport under applied hydraulic loading rates, calculated breakthrough point adsorption capacities: Cd2+(58.1)>Cr(VI)(54.1)>As(V)(50.9)>>Ni2+(42.9 mg g−1)), without performing the experimentation on a full pilot-scale level, further confirms the high applicability of the A-LMS bio-based adsorbent.},
	annote = {no-access},
	author = {Ana L. Popovic and Jelena D. Rusmirovic and Zlate Velickovic and Tihomir Kovacevic and Aleksandar Jovanovic and Ilija Cvijetic and Aleksandar D. Marinkovic},
	date-added = {2021-04-18 20:04:23 -0400},
	date-modified = {2021-04-18 20:04:38 -0400},
	doi = {https://doi.org/10.1016/j.jiec.2020.10.006},
	issn = {1226-086X},
	journal = {Journal of Industrial and Engineering Chemistry},
	keywords = {Interaction energy, Fixed-bed column, Ligno, -materials, Pharmaceutics removal, Theoretical calculation},
	pages = {302-314},
	title = {Kinetics and column adsorption study of diclofenac and heavy-metal ions removal by amino-functionalized lignin microspheres},
	url = {https://www.sciencedirect.com/science/article/pii/S1226086X20304421},
	volume = {93},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1226086X20304421},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jiec.2020.10.006}}

@article{CHEN2021125495,
	abstract = {Levofloxacin (LEV) is a broad-spectrum quinolone antibiotic and widely used for human and veterinary treatment. Overuse of LEV leads to its frequent occurrence in the water environment. In this study, the transformation characteristics of LEV in water during the simulated chlorination disinfection treatment were explored. Fifteen major transformation products (TPs) of LEV were identified, and their plausible formation pathways were proposed. The reaction pathways were strongly dependent on pH condition, and LEV removal was relevant to free available chlorine (FAC) dose. Antibacterial activity of chlorination system was dramatically declined when FAC was more than 3-equivalent (eq) due to the elimination of antibacterial related functional groups. Genotoxicity of chlorination system increased more than 3 times at 0.5-eq of FAC and then decreased with increasing FAC dose, which were in accordance with the relative concentration of toxic TPs estimated by QSAR model. These results implied that the combination of bioassay, QSAR computation and chemical analysis would be an efficient method to screen toxic TPs under chlorination treatment. It is anticipated that the results of this study can provide reference for optimizing operational parameters for water disinfection treatment, and for scientifically evaluating the potential risk of quinolone antibiotics.},
	annote = {qsar},
	author = {Miao Chen and Dongbin Wei and Feipeng Wang and Junxia Yin and Min Li and Yuguo Du},
	date-added = {2021-04-18 20:02:54 -0400},
	date-modified = {2021-04-18 20:02:59 -0400},
	doi = {https://doi.org/10.1016/j.jhazmat.2021.125495},
	issn = {0304-3894},
	journal = {Journal of Hazardous Materials},
	keywords = {Quinolone, Chlorine disinfection, In silico method, Antibiotic activity, Genotoxicity},
	pages = {125495},
	title = {Bioassay- and QSAR-based screening of toxic transformation products and their formation under chlorination treatment on levofloxacin},
	url = {https://www.sciencedirect.com/science/article/pii/S0304389421004581},
	volume = {414},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0304389421004581},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jhazmat.2021.125495}}

@article{https://doi.org/10.1002/aoc.6196,
	abstract = {Metal complexes, which were prepared from the reaction of an N-salicylidene(4-aminotoluene-3-sulfonic acid) Schiff base ligand (H2L) with Cu (II), Zn (II), and Ce (III), were characterized and confirmed by elemental analysis, molar conductance measurement, melting point, Fourier transform infrared (FT-IR) spectroscopy, proton nuclear magnetic resonance (1H NMR), electronic spectra, magnetic susceptibility, thermal analysis, and qualitative and quantitative antimicrobial studies. The geometry of the compounds was optimized using the semiempirical PM3 Hamiltonian with Restricted Hartree--Fock (RHF) and root-mean-square (RMS) gradient of 0.05 kcal/mol. The ligand and its metal complexes were physically incorporated into a water-based paint and flexographic ink formulation to study their antimicrobial properties and performances as metal-complex pigments. The results of their performance tests further enhanced their applications as pigments. The mechanical resistance of the prepared paint and ink was also studied to evaluate the possible drawbacks that were associated with the addition of the prepared pigments. Compared with the blank sample, the studies indicated that the physical incorporation of Cu complexes slightly enhanced the mechanical properties of the painted films (the gloss values, hardness, and adhesion) and printed paper (gloss, color strength [density], and abrasion resistance) according to the American Society for Testing and Materials (ASTM). Further, regarding the antimicrobial test, the obtained results can be represented according to the following activity order: the prepared ligand > Zn complex > Ce complex > Cu complex before or after the incorporations of the paint and ink.},
	annote = {gui=spartan},
	author = {Elsawy, M.M. and Faheim, Abeer A. and Salem, Salem S. and Owda, M.E. and Abd El-Wahab, Zeinab H. and Abd El-Wahab, H.},
	date-added = {2021-04-18 20:01:13 -0400},
	date-modified = {2021-04-18 20:02:24 -0400},
	doi = {https://doi.org/10.1002/aoc.6196},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1002/aoc.6196},
	journal = {Applied Organometallic Chemistry},
	keywords = {antimicrobial activity, colorant, metal-complex pigment, printing ink, surface coating},
	number = {5},
	pages = {e6196},
	title = {Cu (II), Zn (II), and Ce (III) metal complexes as antimicrobial pigments for surface coating and flexographic ink},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6196},
	volume = {35},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1002/aoc.6196},
	Bdsk-Url-2 = {https://doi.org/10.1002/aoc.6196}}

@article{VARGASOVIEDO2021129869,
	abstract = {In this study, a family of N-phenacylbenzimidazoles 1--3 synthesized in high yields (90--93%) by the N-phenacylation reaction of NH-benzimidazole (4) under ultrasonic conditions was recrystallized from the mixture EtOH:AcOEt (1:1 V/V). These compounds crystallize in the same Monoclinic P21/c space group, though the molecular packing is affected by the haloaryl group varying the final crystal structure. The para substitution of the halogen atom in the aryl ring influences a more pronounced electronic deficiency over the methylene bridge allowing the formation of intermolecular C‒H‧‧‧O hydrogen bonds in compounds 1 and 3. Additionally, in compound 2, the ortho substitution of an F atom, not only affects the electron density but also blocks this CH2 group with an intramolecular C‒H‧‧‧O hydrogen bond. Remarkably after the crystallization process, compound 3 crystallizes as a cocrystal with a 4-fluorobenzoic acid molecule obtained by hydrolysis of 3. This co-crystallization affects dramatically the total packing energies from values of -138.7/-135.2 kJ/mol for 1 and 2, respectively, to -229.7 kJ/mol for compound 3.},
	annote = {no-access},
	author = {Diana Vargas-Oviedo and Jaime Portilla and Mario A. Mac{\'\i}as},
	date-added = {2021-04-18 20:00:43 -0400},
	date-modified = {2021-04-18 20:00:50 -0400},
	doi = {https://doi.org/10.1016/j.molstruc.2020.129869},
	issn = {0022-2860},
	journal = {Journal of Molecular Structure},
	keywords = {Benzimidazole, Cocrystal, Hirshfeld surface maps, Molecular packing, -Phenacylbenzimidazoles, Structural energy},
	pages = {129869},
	title = {Influence of the haloaryl moiety over the molecular packing in N-phenacylbenzimidazoles crystallizing in the same space group},
	url = {https://www.sciencedirect.com/science/article/pii/S0022286020321827},
	volume = {1230},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0022286020321827},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molstruc.2020.129869}}

@article{zain2021hubungan,
	annote = {gui=chem3d},
	author = {Zain, Dichy Nuryadin and Amin, Saeful and Indra, Indra},
	date-added = {2021-04-18 20:00:01 -0400},
	date-modified = {2021-04-18 20:00:23 -0400},
	doi = {10.36465/jop.v3i3.658},
	journal = {Journal of Pharmacopolium},
	number = {3},
	title = {HUBUNGAN KUANTITATIF STRUKTUR-AKTIVITAS FUNGISIDA TURUNAN 1, 2, 4-THIADIAZOLIN MENGGUNAKAN METODE AUSTIN MODEL 1 (AM1)},
	volume = {3},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.36465/jop.v3i3.658}}

@article{doi:10.1080/07391102.2021.1905557,
	annote = {cite-model},
	author = {Fernanda Tomiotto-Pellissier and Daniela Ribeiro Alves and Selene Maia de Morais and Bruna Taciane da Silva Bortoleti and Manoela Daiele Gon{\c c}alves and Taylon Felipe Silva and Eliandro Reis Tavares and Lucy Megumi Yamauchi and Idessania Nazareth Costa and Emmanuel Silva Marinho and Marcia Machado Marinho and Ivete Conchon-Costa and Milena Menegazzo Miranda-Sapla and Wander Rog{\'e}rio Pavanelli},
	date-added = {2021-04-18 19:56:48 -0400},
	date-modified = {2021-04-18 19:57:49 -0400},
	doi = {10.1080/07391102.2021.1905557},
	eprint = {https://doi.org/10.1080/07391102.2021.1905557},
	journal = {Journal of Biomolecular Structure and Dynamics},
	note = {PMID: 33769210},
	number = {0},
	pages = {1-16},
	publisher = {Taylor & Francis},
	title = {Caryocar coriaceum Wittm. fruit extracts as Leishmania inhibitors: in-vitro and in-silico approaches},
	url = {https://doi.org/10.1080/07391102.2021.1905557},
	volume = {0},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1080/07391102.2021.1905557}}

@article{Roy:2021vc,
	abstract = {The parallel artificial membrane permeability assay (PAMPA), a non-cellular lab-based assay, is extensively used to measure the permeability of pharmaceutical compounds. PAMPA experiments provide a working mimic of a molecule passing through cells and PAMPA values are widely used to estimate drug absorption parameters. There is an increased interest in developing computational methods to predict PAMPA permeability values. We developed an in silico model to predict the permeability of compounds based on the PAMPA assay. We used the three-dimensional reference interaction site model (3D-RISM) theory with the Kovalenko--Hirata (KH) closure to calculate the excess chemical potentials of a large set of compounds and predicted their apparent permeability with good accuracy (mean absolute error or MAE = 0.69 units) when compared to a published experimental data set. Furthermore, our in silico PAMPA protocol performed very well in the binary prediction of 288 compounds as being permeable or impermeable (precision = 94{\%}, accuracy = 93{\%}). This suggests that our in silico protocol can mimic the PAMPA assay and could aid in the rapid discovery or screening of potentially therapeutic drug leads that can be delivered to a desired tissue.},
	annote = {cite-code},
	author = {Roy, Dipankar and Dutta, Devjyoti and Wishart, David S. and Kovalenko, Andriy},
	da = {2021/02/01},
	date-added = {2021-04-18 19:54:53 -0400},
	date-modified = {2021-04-18 19:55:19 -0400},
	doi = {10.1007/s10822-020-00364-4},
	id = {Roy2021},
	isbn = {1573-4951},
	journal = {Journal of Computer-Aided Molecular Design},
	number = {2},
	pages = {261--269},
	title = {Predicting PAMPA permeability using the 3D-RISM-KH theory: are we there yet?},
	ty = {JOUR},
	url = {https://doi.org/10.1007/s10822-020-00364-4},
	volume = {35},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1007/s10822-020-00364-4}}

@article{molecules26030744,
	abstract = {The tyrosine kinase inhibitors (TKIs) are chemotherapeutic drugs used for the targeted therapy of various types of cancer. This work discusses the experimental and computational evaluation of chloranilic acid (CLA) as a universal chromogenic reagent for developing a novel 96-microwell spectrophotometric assay (MW-SPA) for TKIs. The reaction resulted in an instantaneous formation of intensely purple colored products with TKIs. Spectrophotometric results confirmed that the reactions proceeded via the formation of charge-transfer complexes (CTCs). The physical parameters were determined for the CTCs of all TKIs. Computational calculations and molecular modelling for the CTCs were conducted, and the site(s) of interaction on each TKI molecule were determined. Under the optimized conditions, Beer's law correlating the absorbances of the CTCs with the concentrations of TKIs were obeyed in the range of 10--500 µg/well with good correlation coefficients (0.9993--0.9998). The proposed MW-SPA fully validated and successfully applied for the determination of all TKIs in their bulk forms and pharmaceutical formulations (tablets). The proposed MW-SPA is the first assay that can analyze all the TKIs on a single assay system without modifications in the detection wavelength. The advantages of the proposed MW-SPA are simple, economic and, more importantly, have high throughput.},
	annote = {gui=chem3d},
	article-number = {744},
	author = {Darwish, Ibrahim A. and Darwish, Hany W. and Khalil, Nasr Y. and Sayed, Ahmed Y. A.},
	date-added = {2021-04-18 19:53:40 -0400},
	date-modified = {2021-04-18 19:54:03 -0400},
	doi = {10.3390/molecules26030744},
	issn = {1420-3049},
	journal = {Molecules},
	number = {3},
	pubmedid = {33572664},
	title = {Experimental and Computational Evaluation of Chloranilic Acid as an Universal Chromogenic Reagent for the Development of a Novel 96-Microwell Spectrophotometric Assay for Tyrosine Kinase Inhibitors},
	url = {https://www.mdpi.com/1420-3049/26/3/744},
	volume = {26},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/1420-3049/26/3/744},
	Bdsk-Url-2 = {https://doi.org/10.3390/molecules26030744}}

@article{delmondes2021investigaccao,
	annote = {cite-code, foreign},
	author = {Delmondes, Pablo Henrique and Stefani, Ricardo},
	date-added = {2021-04-18 19:51:19 -0400},
	date-modified = {2021-04-18 19:53:25 -0400},
	doi = {10.34117/bjdv7n4-018},
	journal = {Brazilian Journal of Development},
	number = {4},
	pages = {33615--33627},
	title = {Investiga{\c{c}}{\~a}o in silico de compostos naturais com potencial inibit{\'o}rio da enzima conversora de angiotensina I em angiotensina II},
	volume = {7},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.34117/bjdv7n4-018}}

@article{doi:10.1146/annurev-biophys-060320-091827,
	abstract = { G-quadruplexes have raised considerable interest during the past years for the development of therapies against cancer. These noncanonical structures of DNA may be found in telomeres and/or oncogene promoters, and it has been observed that the stabilization of such G-quadruplexes may disturb tumor cell growth. Nevertheless, the mechanisms leading to folding and stabilization of these G-quadruplexes are still not well established, and they are the focus of much current work in this field. In seminal works, stabilization was observed to be produced by cations. However, subsequent studies showed that different kinds of small molecules, from planar and nonplanar organic molecules to square-planar and octahedral metal complexes, may also lead to the stabilization of G-quadruplexes. Thus, the comprehension and rationalization of the interaction of these small molecules with G-quadruplexes are also important topics of current interest in medical applications. To shed light on the questions arising from the literature on the formation of G-quadruplexes, their stabilization, and their interaction with small molecules, synergies between experimental studies and computational works are needed. In this review, we mainly focus on in silico approaches and provide a broad compilation of different leading studies carried out to date by different computational methods. We divide these methods into two main categories: (a) classical methods, which allow for long-timescale molecular dynamics simulations and the corresponding analysis of dynamical information, and (b) quantum methods (semiempirical, quantum mechanics/molecular mechanics, and density functional theory methods), which allow for the explicit simulation of the electronic structure of the system but, in general, are not capable of being used in long-timescale molecular dynamics simulations and, therefore, give a more static picture of the relevant processes. Expected final online publication date for the Annual Review of Biophysics, Volume 50 is May 2021. Please see http://www.annualreviews.org/page/journal/pubdates for revised estimates. },
	annote = {gui=insight},
	author = {de Luzuriaga, Iker Ortiz and Lopez, Xabier and Gil, Adri{\`a}},
	date-added = {2021-04-18 19:46:58 -0400},
	date-modified = {2021-04-18 19:49:08 -0400},
	doi = {10.1146/annurev-biophys-060320-091827},
	eprint = {https://doi.org/10.1146/annurev-biophys-060320-091827},
	journal = {Annual Review of Biophysics},
	note = {PMID: 33561349},
	number = {1},
	pages = {null},
	title = {Learning to Model G-Quadruplexes: Current Methods and Perspectives},
	url = {https://doi.org/10.1146/annurev-biophys-060320-091827},
	volume = {50},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1146/annurev-biophys-060320-091827}}

@article{molecules26040797,
	abstract = {The 3CL-Protease appears to be a very promising medicinal target to develop anti-SARS-CoV-2 agents. The availability of resolved structures allows structure-based computational approaches to be carried out even though the lack of known inhibitors prevents a proper validation of the performed simulations. The innovative idea of the study is to exploit known inhibitors of SARS-CoV 3CL-Pro as a training set to perform and validate multiple virtual screening campaigns. Docking simulations using four different programs (Fred, Glide, LiGen, and PLANTS) were performed investigating the role of both multiple binding modes (by binding space) and multiple isomers/states (by developing the corresponding isomeric space). The computed docking scores were used to develop consensus models, which allow an in-depth comparison of the resulting performances. On average, the reached performances revealed the different sensitivity to isomeric differences and multiple binding modes between the four docking engines. In detail, Glide and LiGen are the tools that best benefit from isomeric and binding space, respectively, while Fred is the most insensitive program. The obtained results emphasize the fruitful role of combining various docking tools to optimize the predictive performances. Taken together, the performed simulations allowed the rational development of highly performing virtual screening workflows, which could be further optimized by considering different 3CL-Pro structures and, more importantly, by including true SARS-CoV-2 3CL-Pro inhibitors (as learning set) when available.},
	annote = {cite-model},
	article-number = {797},
	author = {Manelfi, Candida and Gossen, Jonas and Gervasoni, Silvia and Talarico, Carmine and Albani, Simone and Philipp, Benjamin Joseph and Musiani, Francesco and Vistoli, Giulio and Rossetti, Giulia and Beccari, Andrea Rosario and Pedretti, Alessandro},
	date-added = {2021-04-18 19:45:55 -0400},
	date-modified = {2021-04-18 19:46:30 -0400},
	doi = {10.3390/molecules26040797},
	issn = {1420-3049},
	journal = {Molecules},
	number = {4},
	pubmedid = {33557115},
	title = {Combining Different Docking Engines and Consensus Strategies to Design and Validate Optimized Virtual Screening Protocols for the SARS-CoV-2 3CL Protease},
	url = {https://www.mdpi.com/1420-3049/26/4/797},
	volume = {26},
	year = {2021},
	Bdsk-Url-1 = {https://www.mdpi.com/1420-3049/26/4/797},
	Bdsk-Url-2 = {https://doi.org/10.3390/molecules26040797}}

@article{SOUZA2021,
	annote = {cite-code, cite-model},
	author = {Souza, Andr\~A\copyright L. P. F. AND Cardoso, F\~A!`bio J. B. AND Martins, Lucas S. AND Alves, Cl\~A!`udio N. AND Silva, Jos\~A\copyright R. A. AND Molfetta, F\~A!`bio A.},
	crossref = {10.21577/0103-5053.20200158},
	date-added = {2021-04-18 19:44:57 -0400},
	date-modified = {2021-04-18 19:45:33 -0400},
	issn = {0103-5053},
	journal = {{Journal of the Brazilian Chemical Society}},
	language = {en},
	month = {01},
	pages = {83 - 97},
	publisher = {scielo},
	title = {{Molecular Modelling Study of Heteroarylamide/Sulfonamide Compounds with Antitrypanosomal Activity}},
	url = {http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021000100083&nrm=iso},
	volume = {32},
	year = {2021},
	Bdsk-Url-1 = {http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021000100083&nrm=iso}}

@article{https://doi.org/10.1002/bmc.4979,
	abstract = {Abstract Kigelia africana plant is widely used as a herbal remedy in preventing the onset and the treatment of cancer-related infections. With the increase in the research interest of the plant, the specific chemical compound or metabolite that confers its anticancer properties has not been adequately investigated. The ethyl acetate and butanol fractions of the fruit extracts were evaluated by 2-(4,5-dimethylthiazol-2-yl)-3,5-diphenyl-2H-tetrazolium bromide assay against four different cell lines, with the ethyl acetate fraction having inhibition concentration values of 0.53 and 0.42 μM against Hep G2 and HeLa cells, respectively. More than 235 phytoconstituents were profiled using UHPLC-TOF-MS, while more than 15 chemical compounds were identified using GC--MS from the fractions. Molecular docking studies revealed that physostigmine, fluazifop, dexamethasone, sulfisomidine, and desmethylmirtazapine could favorably bind at higher binding energies of --8.3, --8.6, --8.2, and --8.1 kcal/mol, respectively, better than camptothecin with a binding energy of --7.9 kcal/mol. The results of this study showed that physostigmine interacted well with topoisomerase IIα and had a high score of pharmacokinetic prediction using absorption, distribution, metabolism, excretion, and toxicity profiles, thereby suggesting that drug design using physostigmine as a base structure could serve as an alternative against the toxic side effects of doxorubicin and camptothecin.},
	annote = {qsar, cite-model},
	author = {Fagbohun, Oladapo F. and Olawoye, Babatunde and Ademakinwa, Adedeji N. and Oriyomi, Olumayowa V. and Fagbohun, Oladoyin S. and Fadare, Olatomide A. and Msagati, Titus A.M.},
	date-added = {2021-04-18 19:42:22 -0400},
	date-modified = {2021-04-18 19:43:43 -0400},
	doi = {https://doi.org/10.1002/bmc.4979},
	eprint = {https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/pdf/10.1002/bmc.4979},
	journal = {Biomedical Chromatography},
	keywords = {camptothecin, doxorubicin, GC--MS, Kigelia africana, physostigmine, UHPLC-TOF-MS},
	note = {e4979 BMC-20-0409.R1},
	number = {2},
	pages = {e4979},
	title = {UHPLC/GC-TOF-MS metabolomics, MTT assay, and molecular docking studies reveal physostigmine as a new anticancer agent from the ethyl acetate and butanol fractions of Kigelia africana (Lam.) Benth. fruit extracts},
	url = {https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/bmc.4979},
	volume = {35},
	year = {2021},
	Bdsk-Url-1 = {https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/bmc.4979},
	Bdsk-Url-2 = {https://doi.org/10.1002/bmc.4979}}

@inproceedings{nurdeni2021,
	abstract = {A study of the quantitative relationship of structure and property (Quantitative Structure Property Relationship (QSPR) has been carried out on complex compounds formed between gadolinium (Gd) and dibutyldithiophosphate (DBDTP) derivative ligands. This study is a part of our laboratory research program on the development of extractant ligands, including DBDTP in extraction for the separation and purification of rare-earth elements (REEs), specifically Gd. Gadolinium has also been a part of the research program about its use in the synthesis of magnetic resonance imaging (MRI) contrast agents, for the diagnosis of various diseases. This chemical calculation research aims to analyze the effect of descriptors in the form of parameters of the physical-chemical properties of bond lengths, bond angles, and bond energies on the stability of Gd complex compounds with DBDTP derivative ligands. To get descriptors PM7 semi-empirical method was used, while for data analysis, Multiple Linear Regression Analysis was used, assuming the model error is normally distributed with zero mean and constant variance. Furthermore, data processing was done using SPSS software. This research was conducted by involving 28 DBDTP derivative ligands and using multiple linear regression analysis. The regression equation is Y ̂ = - 0.966 + 0.586 V1 - 0.014 V2 + 0.000 V3. From the resulted research data it was found that there are three findings, namely: (1) bond length and bond angle have a significant simultaneous effect on stability of Gd complex compounds with DBDTP derivative ligands; (2) bond length and bond angle have a partially significant effect on stability of Gd complex compounds with DBDTP derivative ligands; (3) bond length proved to have a significant dominant effect on stability of Gd complex compounds with DBDTP derivative ligands.},
	annote = {qsar},
	author = {Nurdeni, and Abdullah, Atje Setiawan and Ruchjana, Budi Nurani and Anggraeni, Anni and Falah, Annisa Nur and Santoso, Muhayatun and Muthalib, A. and Bahti, Husein Hernandi},
	booktitle = {Frontiers in Molecular Sciences},
	date-added = {2021-04-18 19:40:54 -0400},
	date-modified = {2021-04-18 19:41:48 -0400},
	doi = {10.4028/www.scientific.net/KEM.874.171},
	keywords = {Stability, Gadolinium, Regression Analysis, Molecular Descriptors, Dibutyldithiophosphate, Chemical Computation, Quantitative Structure Property Relationship},
	month = {2},
	pages = {171--181},
	publisher = {Trans Tech Publications Ltd},
	series = {Key Engineering Materials},
	title = {Quantitative Structure-Property Relationship (QSPR) Study on the Complex Compounds Formed From Gadolinium(III) with Dibutyl Dithiophosphate Derivatives Ligands Based on Molecular Descriptors},
	volume = {874},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.4028/www.scientific.net/KEM.874.171}}

@article{DASILVA2021102103,
	abstract = {Six-gingerol, the most abundant secondary metabolite present in ginger oleoresin, is a bioactive compound with antioxidant, anti-inflammatory and anticancer activities. This compound presented great cytotoxic potential in several cancer cell lines, and an increment in its activity can be achieved through complexation with cyclodextrins. In addition, the 6G complexation can modify its physical state from liquid to solid and mask its pungent taste, unpleasant for some people. The [6]-gingerol/β-cyclodextrin binary inclusion complex (6G/βCD) and [6]-gingerol/β-cyclodextrin/chitosan (6G/βCD/chitosan) ternary inclusion complex were successfully prepared in the solid state with the coprecipitation method, and characterized by 1D and 2D Nuclear Magnetic Nuclear, Fourier transform-infrared spectroscopy, Differential Scanning Calorimetry, Scanning Electronic Microscopy and Molecular Modelling Studies. Analysis of phase solubility indicated that the inclusion complexes presented a B-type curve and stability constant values suitable for practical applications. NMR analysis, dissolution test and molecular modelling indicated that 6G can form total 1:2 inclusion complex with βCD, with the aromatic ring and alkyl chain of 6G located in the narrow side of the hydrophobic cavity of the two βCDs. The dissolution test showed a faster dissolution for inclusion complexes when compared to free 6G. Furthermore, the cytotoxicity activity of the 6G/βCD binary inclusion complex was examined to determine whether the bioactivities of 6G were affected by its inclusion. The cytotoxicity assays revealed that 6G/βCD had a slightly higher bioactivity than the free 6G, corroborating the slight increase in the solubility of 6G in the inclusion complex.},
	annote = {no-access},
	author = {James Almada {da Silva} and Pedrita Alves Sampaio and Liany Johanna Luna Dulcey and M{\'a}rcia Regina Cominetti and Marcelo Montenegro Rabello and Larissa Araujo Rolim},
	date-added = {2021-04-18 19:35:00 -0400},
	date-modified = {2021-04-18 19:35:12 -0400},
	doi = {https://doi.org/10.1016/j.jddst.2020.102103},
	issn = {1773-2247},
	journal = {Journal of Drug Delivery Science and Technology},
	keywords = {, Gingerol, Cyclodextrin, NMR, Dissolution test, Cytotoxicity},
	pages = {102103},
	title = {Preparation and characterization of [6]-gingerol/β-cyclodextrin inclusion complexes},
	url = {https://www.sciencedirect.com/science/article/pii/S1773224720313927},
	volume = {61},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1773224720313927},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jddst.2020.102103}}

@article{GUI2021111001,
	abstract = {Microplastics (MPs), a growing class of emerging pollutants in the environment, have attracted widespread attention due to their adsorption properties. Recent research on MPs has mainly concentrated on seawater, and little work has been conducted on freshwater. Investigating and predicting the adsorption behavior of organic pollutants by MPs are necessary in freshwater. In this study, the adsorption behavior of 13 organic chemicals by polyethylene (PE) and chlorinated polyethylene (CPE) MPs was determined under freshwater conditions. Results shows the majority of the organic chemicals exhibit no distinctive differences in their adsorption on two MPs. However, the adsorption of polycyclic aromatic hydrocarbons and chlorobenzene on CPE is obviously stronger than that on PE, and the result is a counter for two pesticides. Quantitative structure activity relationship (QSAR) analysis was performed for the prediction of adsorption capacity. A QSAR model with acceptable performance (R2 = 0.8586) was built to predict the adsorptive affinity (expressed as logKd) of organic compounds on the PE MPs via multivariable linear regression (MLR) on forty-nine determined and collected data. The octanol/water partition coefficient (logKow) and excess molar refractive index (E) play dominant roles in the model. A QSAR model with satisfactory performance (R2 = 0.9302) was also established for logKd values from CPE MPs in freshwater by using 13 adsorption data determined. The logKow and most negative charge on Cl atom (Q-max,cl) play decisive roles in the adsorption. The findings can provide a scientific basis for the risk assessment of waters contaminated by MPs and organic pollutants.},
	annote = {no-access},
	author = {Bingxin Gui and Xiaotian Xu and Shengnan Zhang and Yue Wang and Chao Li and Dongmei Zhang and Limin Su and Yuanhui Zhao},
	date-added = {2021-04-18 19:34:17 -0400},
	date-modified = {2021-04-18 19:34:44 -0400},
	doi = {https://doi.org/10.1016/j.envres.2021.111001},
	issn = {0013-9351},
	journal = {Environmental Research},
	keywords = {Microplastics, Organic pollutants, Quantitative structure activity relationship, Multivariable linear regression, Adsorption mechanism},
	pages = {111001},
	title = {Prediction of organic compounds adsorbed by polyethylene and chlorinated polyethylene microplastics in freshwater using QSAR},
	url = {https://www.sciencedirect.com/science/article/pii/S0013935121002954},
	volume = {197},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0013935121002954},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.envres.2021.111001}}

@article{D1NJ00434D,
	abstract = {A triphenylamine-derived fluorescent covalent organic cage molecule (F-COC) shows enhanced emission when doped in polystyrene (PS) upon exposure to chloroform vapours. A systematic investigation of the fluorescence emission intensity of F-COC in various solvents reveals the gradual enhancement of the emission intensity as a function of the dielectric constant of the solvent; a maximum is observed for chloroform and this gradually decreases in solvents with a higher dielectric constant. The probable reason for the selective high emission of F-COC in chloroform solution or vapor is linked to the orientation polarizability of chloroform{,} which changes the F-COC molecular orientation. Computational modelling of the model structures illustrates that the optimized excited state energy as a function of the dielectric constant of the solvent deviates from the usual trend{,} and the specific role of hydrogen bonding interactions with chloroform was elucidated. Picric acid (PA) detection was studied using an F-COC fluorescence quenching technique in solution. The quenching was observed to be a static process{,} confirming that fluorescence quenching occurs in the ground state. Enhanced solid-state fluorescence arose from the complexation of F-COC with metal ions such as Zn2+ and Cu2+{,} as well as harmful Cd2+ and Pb2+ ions.},
	annote = {cite-model},
	author = {Gajula, Ramesh Kumar and Mohanty, Subhrajit and Chakraborty, Manjari and Sarkar, Moloy and Prakash, M. Jaya},
	date-added = {2021-04-18 19:33:42 -0400},
	date-modified = {2021-04-18 19:33:46 -0400},
	doi = {10.1039/D1NJ00434D},
	issue = {10},
	journal = {New J. Chem.},
	pages = {4810-4822},
	publisher = {The Royal Society of Chemistry},
	title = {An imine linked fluorescent covalent organic cage: the sensing of chloroform vapour and metal ions{,} and the detection of nitroaromatics},
	url = {http://dx.doi.org/10.1039/D1NJ00434D},
	volume = {45},
	year = {2021},
	Bdsk-Url-1 = {http://dx.doi.org/10.1039/D1NJ00434D}}

@article{https://doi.org/10.1002/elps.202000290,
	abstract = {Abstract In this work, chiral separation of enantiomers of three amino acids was achieved using capillary electrophoresis technique with α-cyclodextrin (αCD) as a running buffer additive. Only tryptophan has exhibited baseline separation in the presence of αCD, while the enantiomers of the other two amino acids, phenylalanine and tyrosine, were only partially separated. The addition of 18-crown-6 (18C6) as a second additive imparted only slight improvement to the separation of all enantiomers. On the other hand, all three racemic amino acid mixtures demonstrated no indication of separation when the larger cavity cyclodextrin members, β- and γCD, are used as running buffer chiral additives. However, remarkable improvements in the separation of the enantiomers of phenylalanine and tyrosine were obtained when 18C6 is used together with βCD as a running buffer additive. Surprisingly, tryptophan enantiomers were not separated by the dual additive system of cyclodextrin and crown ether. Using electrospray ionization mass spectrometry (ESI-MS), all amino acids were found to form stable binary complexes with individual hosts as well as ternary compounds involving the crown ether and the cyclodextrin. Furthermore, we used molecular dynamics (MD) simulations to build a clear picture about the interaction between the guest and the hosts. Most of these complexes remained stable throughout the simulation times, and the molecular dynamics study allowed better understanding of these supramolecular assemblies.},
	annote = {cite-model},
	author = {Suliman, FakhrEldin O. and Al Burtomani, Suad K. and Elbashir, Abdulla A. and Schmitz, Oliver J.},
	date-added = {2021-04-18 19:31:34 -0400},
	date-modified = {2021-04-18 22:46:32 -0400},
	doi = {https://doi.org/10.1002/elps.202000290},
	eprint = {https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/pdf/10.1002/elps.202000290},
	journal = {ELECTROPHORESIS},
	keywords = {18-Crown-6, Aromatic amino acids, Chiral separation, Cyclodextrins, Molecular dynamics},
	title = {Capillary electrophoresis and molecular modeling of the chiral separation of aromatic amino acids using α/β-cyclodextrin and 18-crown-6},
	url = {https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/elps.202000290},
	year = {2021},
	Bdsk-Url-1 = {https://analyticalsciencejournals.onlinelibrary.wiley.com/doi/abs/10.1002/elps.202000290},
	Bdsk-Url-2 = {https://doi.org/10.1002/elps.202000290}}

@article{GONZALEZDURRUTHY2021114667,
	abstract = {Herein, we present an integrated computational and experimental study to tackle the interactions between recognized β-lactam antibiotics (cloxacillin and dicloxacillin) with the fibrinogen blood plasma protein. For this purpose, molecular docking simulation with elastic network based on collective low-frequency normal modes and perturbation response scanning maps were proposed to evaluate the conformational binding mechanism of fibrinogen under the unbound and bound states with the cited β-lactam antibiotics. Aiming to theoretically explore the hidden biochemical mechanisms and structural attributes leading failures in therapy success with β-lactam antibiotics. The computational results pointing that despite these conformational differences, both antibiotics exhibit very similar affinity-based free energies of binding as FEB (cloxacillin/E-region) = − 8.7 kcal/mol and FEB (dicloxacillin/E-region) = −7.7 kcal/mol. We theoretically suggest that the semi-synthetic incorporation of an additional halogen CL-atom in the dicloxacillin, respect to cloxacillin molecule, and its relative docking-pose orientation in the fibrinogen E-region could significantly reduce the appearance of potential fibrinolytic off-target effects usually associated to parenterally administered β-lactam antibiotics. Besides, the performed interactions diagrams revealed that the most relevant antibiotic binding interactions with the fibrinogen E-region (pocket 1) are mainly based on hydrophobic (C···C)-backbone-side-chain non-covalent interactions, acceptor/donor interactions with critical regulatory E-region residues SER50:Q > SER50:N associated to allosteric modulation based long-distance-based perturbations (dicloxacillin > > cloxacillin) in the E-region (Q-chain > N-chain) with remarkable conformational rigidification by decreasing the intrinsic collectivity, and leading different pattern of perturbations as allosteric signal propagation in the intrinsic conformational dynamics under bound state from both β-lactam antibiotics. An experimental validation was carried out by using calorimetric (ITC and DSC) and spectroscopic (Raman and fluorescence) methods. These methods corroborated the computational results, adding quantitative information to explain the binding process. Finally, the obtained results open new perspectives for the ``de novo rational drug-design'' of new derivatives of β-lactam antibiotics with high pharmacodynamic selectivity/specificity to avoid side-effects toward to achieve optimal benefit/risk rates beyond the antibiotic drug resistance phenomena, favoring the implementation of rigorous criteria for a more personalized antibiotic therapy.},
	annote = {no-access},
	author = {Michael Gonz{\'a}lez-Durruthy and Ram{\'o}n Rial and M. Nat{\'a}lia D.S. Cordeiro and Zhen Liu and Juan M. Ruso},
	date-added = {2021-04-18 19:30:10 -0400},
	date-modified = {2021-04-18 19:30:19 -0400},
	doi = {https://doi.org/10.1016/j.molliq.2020.114667},
	issn = {0167-7322},
	journal = {Journal of Molecular Liquids},
	keywords = {Fibrinogen, β-Lactam antibiotics, Molecular docking, ANM models, Spectroscopic methods},
	pages = {114667},
	title = {Exploring the conformational binding mechanism of fibrinogen induced by interactions with penicillin β-lactam antibiotic drugs},
	url = {https://www.sciencedirect.com/science/article/pii/S0167732220369099},
	volume = {324},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0167732220369099},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.molliq.2020.114667}}

@article{RODRIGUES2021,
	annote = {cite-code, cite-model},
	author = {Rodrigues, Caio H. P. AND Hern\~A!`ndez-Gonz\~A!`lez, Jorge E. AND Pedrina, Natalia J. AND Leite, Vitor B. P. AND Bruni, Aline T.},
	crossref = {10.21577/0103-5053.20200231},
	date-added = {2021-04-18 19:27:59 -0400},
	date-modified = {2021-04-18 19:28:44 -0400},
	issn = {0103-5053},
	journal = {{Journal of the Brazilian Chemical Society}},
	language = {en},
	month = {04},
	pages = {800 - 810},
	publisher = {scielo},
	title = {{In silico Evaluation of Cucurbit[6]uril as a Potential Detector for Cocaine and Its Adulterants Lidocaine, Caffeine, and Procaine}},
	url = {http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021000400800&nrm=iso},
	volume = {32},
	year = {2021},
	Bdsk-Url-1 = {http://www.scielo.br/scielo.php?script=sci_arttext&pid=S0103-50532021000400800&nrm=iso}}

@article{AKBAR2021119124,
	abstract = {Coordination behaviour and photonic properties of a flexible tripodal multidentate ligand, 5,5′,5′'-(Cyclohexane-1,3,5-triyltris(oxy))tris(methylene)triquinolin-8-ol (CYTOM5OX), with Eu and Tb ions were explored through potentiometric, UV-visible and fluorescence spectrophotometric methods. The interaction of tripod towards the lanthanides has been examined for thermodynamic equilibrium, photophysical behavior, and time-resolved luminescence measurements. Besides, a theoretically empirical method followed by quantum mechanical treatment of these chelates has also been summarized. A noticeable change in the electronic spectra of these complexes disclose CYTOM5OX as a pH-sensitive optical sensor for lanthanides detection; also, a strong green fluorescence allows simultaneous sensing in the visible region in a competitive medium. The intense fluorescence intermittently gets quenched under acidic and basic conditions due to photoinduced intramolecular electron transfer from the excited 8-hydroxyquinoline (8-HQ) moiety to the metal ion. The thermodynamically stable Ln3+ complexes in aqueous solution show stability constants in the range log β110 = 33--35 and pLn3+ in the range of 21--22. The hydration number that was predicted by the coordination scan was substantiated by lifetime measurements reveal presence of coordinated water molecules in Eu(CYTOM5OX) and Tb(CYTOM5OX) complexes. Theoretical spectra were also calculated by ZINDO/s methodology at single excitations (CIS) level on PM7 as sparkle energy-minimized geometries.},
	annote = {no-access},
	author = {Rifat Akbar and Minati Baral and B.K. Kanungo},
	date-added = {2021-04-18 19:26:01 -0400},
	date-modified = {2021-04-18 19:26:08 -0400},
	doi = {https://doi.org/10.1016/j.saa.2020.119124},
	issn = {1386-1425},
	journal = {Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy},
	keywords = {Photoluminescence, Lifetime measurement, Thermodynamics, Photonic, Coordination scan, ZINDO/s},
	pages = {119124},
	title = {Spectroscopic, photophysical, solution thermodynamics and computational study of europium and terbium complexes with a flexible quinolinol-based symmetric tripodal chelator},
	url = {https://www.sciencedirect.com/science/article/pii/S1386142520311033},
	volume = {247},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1386142520311033},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.saa.2020.119124}}

@article{doi:10.1063/4.0000065,
	annote = {gui=jmol},
	author = {Qin,Hong and Ma,Changli and G{\"a}rtner,Sabrina and Headen,Thomas F. and Zuo,Taisen and Jiao,Guisheng and Han,Zehua and Imberti,Silvia and Han,Charles C. and Cheng,He},
	date-added = {2021-04-18 19:22:17 -0400},
	date-modified = {2021-04-18 19:25:10 -0400},
	doi = {10.1063/4.0000065},
	eprint = {https://doi.org/10.1063/4.0000065},
	journal = {Structural Dynamics},
	number = {1},
	pages = {014901},
	title = {Neutron total scattering investigation on the dissolution mechanism of trehalose in NaOH/urea aqueous solution},
	url = {https://doi.org/10.1063/4.0000065},
	volume = {8},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1063/4.0000065}}

@article{Pan:2021wu,
	abstract = {Natural enzymes exhibit unparalleled selectivity due to the microenvironment around the active sites, but how to design artificial catalysts to achieve similar performance is a formidable challenge for the catalysis community. Herein, we report that a less selective platinum catalyst becomes highly active and selective for industrially relevant hydrosilylation of a broad range of substrates when a porous cage ligand is used for confinement around the catalytic active site. The catalyst is more than ten times more active than Karstedt's catalyst while being recyclable. Properties such as size-selective catalysis and Michaelis-Menten kinetics support the proposed enzyme-like model. This biomimetic catalyst exhibits remarkable site-selectivity through the cage's confining effect, which amplifies small steric differences into dramatic reactivity changes for similar functional groups within a molecule.},
	annote = {cite-code},
	author = {Pan, Ganghuo and Hu, Chunhua and Hong, Song and Li, Huaping and Yu, Dongdong and Cui, Chengqian and Li, Qiaosheng and Liang, Nianjie and Jiang, Ying and Zheng, Lirong and Jiang, Lei and Liu, Yuzhou},
	da = {2021/01/04},
	date-added = {2021-04-18 19:20:19 -0400},
	date-modified = {2021-04-18 19:20:44 -0400},
	doi = {10.1038/s41467-020-20233-w},
	id = {Pan2021},
	isbn = {2041-1723},
	journal = {Nature Communications},
	number = {1},
	pages = {64},
	title = {Biomimetic caged platinum catalyst for hydrosilylation reaction with high site selectivity},
	ty = {JOUR},
	url = {https://doi.org/10.1038/s41467-020-20233-w},
	volume = {12},
	year = {2021},
	Bdsk-Url-1 = {https://doi.org/10.1038/s41467-020-20233-w}}

@article{LI2021112944,
	abstract = {With serious air pollution, heavy use of asthma drugs caused the accumulation in environmental water, which might pose a potential risk on the organisms. In this study, the ultraviolet photodegradation of asthma drug salmeterol (SX) and influencing factors were studied, meanwhile, the possible photolysis pathway and toxicity trends during the photolysis process were further discussed. The results showed that the photolysis of SX conformed to the pseudo-first order kinetic reaction and 1O2 dominated the photolysis process with contribution of 41.7 %. As the temperature, pH value and HCO3− concentration increased, SX photolysis rate accelerated. The presence of NO3− could also promote the SX photolysis rate but with to Cl2− the increase of NO3− concentration, the promotion reduced via OH quenching and stronger optical shielding. When Cl− concentration increased to 0.1 mM, the promotion effect of Cl− turned to inhibition due to the transformation of Cl to Cl2−. Moreover, the photolysis of SX was inhibited by the Fulvic acid (FA) through optical screening effect and free radical scavenging. Based on the nine intermediates predicted by UPLC-Q-TOF, three possible transformation pathways were proposed. Luminous intensity test of photobacterium phoshoreum T3 spp indicated the toxicity of the final reaction system was reduced through the ultraviolet irradiation.},
	author = {Ping Li and Pu Ge and Senwen Ping and Wenting Lin and Xiaohan Zhang and Chaohai Wei and Yuan Ren},
	date-added = {2021-04-18 19:15:12 -0400},
	date-modified = {2021-04-18 19:15:12 -0400},
	doi = {https://doi.org/10.1016/j.jphotochem.2020.112944},
	issn = {1010-6030},
	journal = {Journal of Photochemistry and Photobiology A: Chemistry},
	keywords = {Salmeterol, Ultraviolet photolysis, Photolysis mechanism, Influencing factors, Photolysis pathway},
	pages = {112944},
	title = {Photodegradation mechanism and influencing factors of asthma drug salmeterol under UV irradiation},
	url = {https://www.sciencedirect.com/science/article/pii/S1010603020307413},
	volume = {404},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S1010603020307413},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.jphotochem.2020.112944}}

@article{https://doi.org/10.1111/php.13337,
	abstract = {Abstract Developing effective and low-cost organic hole-transporting materials (HTMs) is crucial for the construction of high-performance perovskite solar cells (PSCs) and to promote their production in commercial ventures. In this context, we herein report the molecular design, synthesis and characterization of two novel D-A-D-A-D architectured 9-(2-ethylhexyl)-9H-carbazoles, connecting the mono/dimethoxyphenyl substituted cyanovinylene sidearms symmetrically at 3rd and 6th positions of the carbazole heterocycle (CZ1-2), as potential hole-transporting materials (HTMs). The current work highlights their structural, photophysical, thermal, electrochemical and theoretical investigations, including their structure-property correlation studies. Evidently, the optical studies showcased their excellent fluorescence ability due to their push--pull natured structure with extended π-conjugation. Further, in-depth solvatochromic studies demonstrated their intramolecular charge-transfer (ICT)-dominated optoelectronic behavior, supported by various correlation studies. Also, the optical results revealed that CZ1 and CZ2 display λabs and λemi in the order of 410--430 nm and 530--560 nm, respectively, with a bandgap in the range of 2.5--2.6 eV. Finally, their quantum chemical simulations have provided an insight into the predictions of their structural, molecular, electronic and optical parameters. Conclusively, the study furnishes a deeper understanding of the intricacies involved in the structural modification of carbazole-based HTMs for achieving better performance.},
	annote = {gui=tmolex},
	author = {Keremane, Kavya S. and Rao, Rathnamala and Adhikari, Airody Vasudeva},
	date-added = {2021-04-18 19:10:48 -0400},
	date-modified = {2021-04-18 19:14:17 -0400},
	doi = {https://doi.org/10.1111/php.13337},
	eprint = {https://onlinelibrary.wiley.com/doi/pdf/10.1111/php.13337},
	journal = {Photochemistry and Photobiology},
	number = {2},
	pages = {289-300},
	title = {Simple 3,6-disubstituted Carbazoles as Potential Hole Transport Materials: Photophysical, Electrochemical and Theoretical Studies},
	url = {https://onlinelibrary.wiley.com/doi/abs/10.1111/php.13337},
	volume = {97},
	year = {2021},
	Bdsk-Url-1 = {https://onlinelibrary.wiley.com/doi/abs/10.1111/php.13337},
	Bdsk-Url-2 = {https://doi.org/10.1111/php.13337}}

@article{NGENYOUNG2021240,
	abstract = {The purpose of this study was to gain an insight into the effects of mutation-induced binding pocket tilting of the Xyn11A xylanase from Bacillus firmus K-1 in producing a unique hydrolysis characteristic. In this study, the wildtype Xyn11A and its K40L mutant were compared for their hydrolysis patterns on beechwood xylan and xylooligosaccharides of sizes 2 to 6. According to our thin-layer chromatography experiment, the K40L mutant produced a larger amount of xylotetraose leftover than the wildtype. Kinetic determination of the WT and K40L mutant suggested that the higher X4 leftover on TLC was reflected in the decreasing catalytic efficiency (kcat/Km) between enzyme and X4. The mechanisms underlying this efficiency loss were examined through atomistic molecular dynamics (MD) simulations. The MD trajectory analysis showed that the mutation-induced binding pocket tilting resulted in an additional hydrophobic contact between the reducing end of X4 and Trp128. Meanwhile, the interactions between the non-reducing end and the Arg112 residue near the active site became lost, which could decrease the catalytic efficiency. This work suggested that the protein engineering to fine-tune the hydrolysis pattern for some desired xylooligosaccharide products was possible.},
	annote = {no-access},
	author = {Apichet Ngenyoung and Auwal Muhammad and Triwit Rattanarojpong and Thana Sutthibutpong and Pongsak Khunrae},
	date-added = {2021-04-18 19:10:11 -0400},
	date-modified = {2021-04-18 19:10:18 -0400},
	doi = {https://doi.org/10.1016/j.ijbiomac.2020.12.154},
	issn = {0141-8130},
	journal = {International Journal of Biological Macromolecules},
	keywords = {GH11 xylanase, Xylooligosaccharides, Molecular dynamics simulations, Protein engineering},
	pages = {240-247},
	title = {Effect of N-terminal modification on the mode of action between the Xyn11A and Xylotetraose},
	url = {https://www.sciencedirect.com/science/article/pii/S0141813020353289},
	volume = {170},
	year = {2021},
	Bdsk-File-1 = {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},
	Bdsk-Url-1 = {https://www.sciencedirect.com/science/article/pii/S0141813020353289},
	Bdsk-Url-2 = {https://doi.org/10.1016/j.ijbiomac.2020.12.154}}

@article{DEFCESARIO2021105021,
	abstract = {Benzodiazepines are commonly used to treat disorders of the central nervous system, including anxiety. However, due to their adverse effects, there is a continuing interest in discovering new safe and effective drugs. Marine natural products have emerged as a prolific source of bioactive nitrogenated compounds. Aiming to discover new biologically active natural compounds, the marine sponge Aplysina fulva, a nitrogen-bearing heterocyst producer, was investigated. The main isolated compounds (4, 6, and 9) were evaluated on adult zebrafish (Danio rerio). A group of fishes (n = 6) was preliminarily subjected to acute toxicity, and open field tests using 0.1, 0.5, and 1.0 mg/mL (v. o.) of those compounds was performed. The anxiolytic effect was further investigated in the light/dark assay based on the locomotor response at zebrafish. Interactions through the GABAergic system were investigated using flumazenil, a silent modulator of GABA receptors. To improve the results, a study of molecular docking using the GABAA receptor also was performed. Based on the results, the bromotyrosine derivative compounds 4, 6, and 9 exhibited anxiolytic-like effects mediated by the GABAergic system.},
	annote = {no-access},
	author = {Hozana Patr{\'\i}cia S. {de F. Ces{\'a}rio} and Francisca Crisl{\^a}ndia O. Silva and Maria Kueirislene A. Ferreira and Jane Eire S.A. {de Menezes} and H{\'e}lcio S. {dos Santos} and Carlos E.S. Nogueira and Kar{\'\i}sia S.B. {de L. Silva} and Eduardo Hajdu and Edilberto R. Silveira and Ot{\'\i}lia Deusd{\^e}nia L. Pessoa},
	date-added = {2021-04-18 19:09:39 -0400},
	date-modified = {2021-04-18 19:09:52 -0400},
	doi = {https://doi.org/10.1016/j.neuint.2021.105021},
	issn = {0197-0186},
	journal = {Neurochemistry International},
	keywords = {Aplysina fulva, Nitrogenated compounds, Benzodiazepines, Zebrafish, Anxiolytic effect},
	pages = {105021},
	title = {Anxiolytic-like effect of brominated compounds from the marine sponge Aplysina fulva on adult zebrafish (Danio rerio): Involvement of the GABAergic system},
	url = {https://www.sciencedirect.com/science/article/pii/S019701862100067X},
	volume = {146},
	year = {2021},
	Bdsk-Url-1 = {https://www.sciencedirect.com