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标题：DFT and molecular docking study of chloroquine derivatives as antiviral to coronavirus COVID-19
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作者：Olfa Noureddine ; Noureddine Issaoui ; Omar Al-Dossary 等
期刊名称：Journal of King Saud University - Science
印刷版ISSN：1018-3647
出版年度：2021
卷号：33
期号：1
页码：1-15
DOI：10.1016/j.jksus.2020.101248
语种：English
出版社：Elsevier
摘要：Graphical abstractDisplay OmittedAbstractThe recently emerged COVID-19 virus caused hundreds of thousands of deaths and instigated a widespread fear, threatening the world’s most advanced health security. In 2020, chloroquine derivatives are among the drugs tested against the coronavirus pandemic and showed an apparent efficacy. In the present work, the chloroquine and the chloroquine phosphate molecules have been proposed as potential antiviral for the treatment of COVID-19 diseases combining DFT and molecular docking calculations. Molecular geometries, electronic properties and molecular electrostatic potential were investigated using density functional theory (DFT) at the B3LYP/6-31G* method. As results, we found a good agreement between the theoretical and the experimental geometrical parameters (bond lengths and bond angles). The frontier orbitals analysis has been calculated at the same level of theory to determine the charge transfer within the molecule. In order to perform a better description of the FMOs, the density of states was determined. The molecular electrostatic potential maps were calculated to provide information on the chemical reactivity of molecule and also to describe the intermolecular interactions. All these studies help us a lot in determining the reactivity of the mentioned compounds. Finally, docking calculations were carried out to determine the pharmaceutical activities of the chloroquine derivatives against coronavirus diseases. The choice of these ligands was based on their antiviral activities.
关键词：COVID-19;DFT;FMOs;MEP surfaces;Docking simulations