Mechanistic Insight into SARS-CoV-2 M<sup>pro</sup> Inhibition by Organoselenides: The Ebselen Case Study

Mechanistic Insight into SARS-CoV-2 M<sup>pro</sup> Inhibition by Organoselenides: The Ebselen Case Study

The main protease (M<sup>pro</sup>) of SARS-CoV-2 is a current target for the inhibition of viral replication. Through a combined Docking and Density Functional Theory (DFT) approach, we investigated in-silico the molecular mechanism by which ebselen (IUPAC: 2-phenyl-1,2-benzoselenazol-3...

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Bibliographic Details
Main Authors: Andrea Madabeni, Pablo Andrei Nogara, Folorunsho Bright Omage, João Batista Teixeira Rocha, Laura Orian
Format: Article
Language:English
Published: MDPI AG 2021-07-01
Series:Applied Sciences
Subjects:
ebselen
cysteine
density functional theory
organoselenide
main protease
COVID-19
Online Access:https://www.mdpi.com/2076-3417/11/14/6291

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