High Throughput Virtual Screening to Discover Inhibitors of the Main Protease of the Coronavirus SARS-CoV-2.

ABSTRACT: We use state-of-the-art computer-aided drug design (CADD) techniques to identify prospective inhibitors of the main protease enzyme, 3CL^pro of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) causing COVID-19. From our screening of over one million compounds including approved drugs, investigational drugs, natural products, and organic compounds, and a rescreening protocol incorporating enzyme dynamics via ensemble docking, we have been able to identify a range of prospective 3CL^pro inhibitors. Importantly, some of the identified compounds had previously been reported to exhibit inhibitory activities against the 3CL^pro enzyme of the closely related SARS-CoV virus. The top-ranking compounds are characterized by the presence of multiple bi- an

SUBMITTER: Olubiyi OO 

PROVIDER: S-EPMC7396980 | biostudies-literature | 2020 Jul

REPOSITORIES: biostudies-literature