Mechanistic Insight into SARS-CoV-2 M<sup>pro</sup> Inhibition by Organoselenides: The Ebselen Case Study
2021
Andrea Madabeni | Pablo Andrei Nogara | Folorunsho Bright Omage | João Batista Teixeira Rocha | Laura Orian
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-one), the most famous and pharmacologically active organoselenide, inhibits M<sup>pro</sup>. For the first time, we report on a mechanistic investigation in an enzyme for the formation of the covalent -S-Se- bond between ebselen and a key enzymatic cysteine. The results highlight the strengths and weaknesses of ebselen and provide hints for a rational drug design of bioorganic selenium-based inhibitors.
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