Discovery of genistein derivatives as potential SARS-CoV-2 main protease inhibitors by virtual screening, molecular dynamics simulations and ADMET analysis

Discovery of genistein derivatives as potential SARS-CoV-2 main protease inhibitors by virtual screening, molecular dynamics simulations and ADMET analysis

Background: Due to the constant mutation of virus and the lack of specific therapeutic drugs, the coronavirus disease 2019 (COVID-19) pandemic caused by the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) still poses a huge threat to the health of people, especially those with underlyin...

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Bibliographic Details
Main Authors: Jiawei Liu, Ling Zhang, Jian Gao, Baochen Zhang, Xiaoli Liu, Ninghui Yang, Xiaotong Liu, Xifu Liu, Yu Cheng
Format: Article
Language:English
Published: Frontiers Media S.A. 2022-08-01
Series:Frontiers in Pharmacology
Subjects:
SARS-CoV-2
genistein
molecular docking
molecular dynamics simulation
ADMET
Online Access:https://www.frontiersin.org/articles/10.3389/fphar.2022.961154/full

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