Mechanistic Insight into SARS-CoV-2 Mpro Inhibition by Organoselenides: The Ebselen Case Study

The main protease (Mpro) of SARS-CoV-2 is a current target for the inhibition viral replication. Through combined Docking and Density Functional Theory (DFT) approach, we investigated in-silico molecular mechanism by which ebselen (IUPAC: 2-phenyl-1,2-benzoselenazol-3-one), most famous pharmacologically active organoselenide, inhibits Mpro. For first time, report on mechanistic investigation in an enzyme formation covalent -S-Se- bond between key enzymatic cysteine. results highlight strengths weaknesses provide hints rational drug design bioorganic selenium-based inhibitors.