Docking-based virtual screening studies aiming at the covalent inhibition of SARS-CoV-2 M^Pro by targeting the cysteine 145.

ABSTRACT: The severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is responsible for the COVID-19 which has infected millions of people worldwide. The main protease of SARS-CoV-2 (M^Pro) has been recognized as a key target for the development of antiviral compounds. Taking advantage of the X-ray crystal complex with reversible covalent inhibitors interacting with the catalytic cysteine 145 (Cys145), we explored flexible docking studies to select alternative compounds able to target this residue as covalent inhibitors. First, docking studies of three known electrophilic compounds led to results consistent with co-crystallized data validating the method for SARS-CoV-2 M^Pro covalent inhibition. Then, libraries of soft electrophiles (overall 41 757 compounds) were submitted

SUBMITTER: Soulere L 

PROVIDER: S-EPMC7896498 | biostudies-literature | 2021 Jun

REPOSITORIES: biostudies-literature