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Molecular Docking and conceptual dft-Based Study of Some Potential SARS-CoV-2 Inhibitors

Computational Molecular Bioscience 2020年第4期10卷 111-128页

作者： Norma Flores-Holguín Daniel Glossman-Mitnik Laboratorio Virtual NANOCOSMOS Departamento de Medio Ambiente y Energía Centro de Investigación en Materiales Avanzados Miguel de Cervantes 120 Complejo Industrial Chihuahua Chihuahua Mexico

Nowadays, the main effort of the scientific community is focused on the search of specific drugs for the inhibition of the Severe Acute Respiratory Syndrome—Coronavirus 2 (SARS-CoV-2), which is responsible for the Coro-navirus Disease 19 or COVID-19. With the same objective in mind, a Molecular Docking study was performed in this work in order to discover information about some antiviral drugs of common use as protease inhibitors. As a complement of this research, a chemical reactivity study of these potential drugs was done with the aim of finding a relationship between the inhibition ability and the chemical reactivity. The results presented in this research constitute one of the first predictions aimed to identify the best potential compounds for this purpose while at the same time verifying the validity of the employed theoretical and computational methodology. By means of the analysis of the number of hydrogen bonds as well as the binding energies coming from the Molecular Docking study, it can be said that Telaprevir, Nelfinavir and Indinavir have the highest probability of success as potential inhibitors of SARS-CoV-2.

关键词： SARS-CoV-2 Molecular Docking dft Binding Energy conceptual dft

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The reaction electronic flux in chemical reactions

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Science China Chemistry 2011年第12期54卷 1982-1988页

作者： CERON María Luisa ECHEGARAY Eleonora GUTIRREZ-OLIVA Soledad HERRERA Barbara TORO-LABB Alejandro Laboratorio de Química Teorica Computacional(QTC) Facultad de Química Pontificia Universidad Catolica de Chile

The mechanism of a chemical reaction can be characterized in terms of chemical events that take place during the *** events are bond weakening/breaking and/or bond strengthening/*** reaction electronic flux(REF),a concept that identifies and rationalizes the electronic activity taking place along the reaction coordinate,has emerged recently as a powerful tool for characterizing the mechanism of chemical reactions.A quantitative theory introducing new descriptors for characterizing reaction mechanisms is presented in detail and three illustrative examples are *** nucleophilic substitution reactions the REF indicates that bond breaking or forming events may be leading the electronic activity whereas in the methanol decomposition reaction by copper oxide,the REF allows to discover that consecutive electronic reductions of copper together with bond breaking processes control the course of the reaction.

关键词： reaction mechanisms chemical potential conceptual dft reaction electronic flux (REF)

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dft Study of Dimerization Sites in Imidazo[1,2-a]pyridinyl-chalcone Series

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Computational Chemistry 2021年第1期9卷 1-17页

作者： Bibata Konate Sopi Thomas Affi Nahossé Ziao Laboratoire de Thermodynamique et de Physico-Chimie du Milieu Université Nangui Abrogoua Abidjan C&#244te d’Ivoire

Quantum chemistry methods were performed in order to characterize the chemical reactivity on series of imidazo[1,2-a]pyridinyl-chalcone (IPC). In particular, the B3LYP/6-311G(d) theory level has been used to determine parameters which characterize the global and local reactivity on five molecules of the series. These compounds differ from one to another with the aryl groups. There are: 1-(2-methylimidazo[1,2-a]pyridin-3-yl)-3-phenylprop-2-en-1-one, 3-(4-fluorophenyl)-1-(2-methylimidazo [1,2-a]pyridin-3-yl)prop-2-en-1-one, 3-[4-(dimethylamino)phenyl]-1-(2-methylimidazo [1,2-a]pyridin- 3-yl)prop-2-en-1-one, 3-(2,4-dichlorophenyl)-1-(2-methylimidazo [1,2-a]pyridin-3-yl)prop-2-en-1-one, 3-(2,4-dichlorophenyl)-1-(2-methylimidazo [1,2-a]pyridin-3-yl)prop-2-en-1-one. All results lead to finding out that local nucleophilicity and electrophilicity of compounds are not substituent-dependant contrarily to their global nucleophilicity which prove to be more sensitive to the electron-donating character of the substituents. 3-[4-(Dimethylamino) phenyl]-1-(2-methylimidazo[1,2-a]pyridin-3-yl)prop-2-en-1-one was identified as the unique nucleophile compound by global reactivity. Respectively, the carbon atoms C5 and C14 are the prediction sites of electrophilic and nucleophilic attacks in the molecular skeleton of both molecules. Identification of interactions centres on IPC series is of great importance for organic synthesis and medicinal chemistry where the molecular hybridization strategy is very often used to improve biological activities of interesting therapeutic systems.

关键词： Chemical Reactivity conceptual dft Imidazopyridinyl-Chalcone Nematicidal Activity Quantum Chemistry

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Computational Chemistry and Molecular Modeling Techniques for the Study of Micropeptin EI-964: Insights into Its Chemical Reactivity and Potential Pharmaceutical Properties

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Computational Molecular Bioscience 2023年第3期13卷 35-47页

作者： Norma Flores-Holguín Juan Frau Daniel Glossman-Mitnik Laboratorio Virtual NANOCOSMOS Departamento de Medio Ambiente y Energía Centro de Investigación en Materiales Avanzados Chihuahua Mexico Departament de Química Facultat de Ciències Universitat de les Illes Balears Palma de Mallorca Spain

Micropeptin EI-964 is a cyclic peptide compound isolated from a marine cyanobacterium with potent inhibitory activity against serine proteases, particularly chymotrypsin and trypsin. It has shown promising activity against various cancer cell lines, making it a candidate for drug development. The unique structure and activity of Micropeptin EI-964 make it a promising lead compound for the development of novel serine protease inhibitors and anti-cancer drugs. Computational Chemistry and Molecular Modeling techniques can provide valuable insights into the chemical reactivity and pharmaceutical properties of Micropeptin EI-964, guiding the design and development of new compounds with enhanced bioactivity and improved drug-like properties.

关键词： Micropeptin EI-964 Chemical Reactivity conceptual dft Computational Pharmacokinetics Pharmaceutical Drugs

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