Discovering potent inhibitors against the Mpro of the SARS-CoV-2. A medicinal chemistry approach.

ABSTRACT: The global pandemic caused by a single-stranded RNA (ssRNA) virus known as the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) is still at its peak, with new cases being reported daily. Although the vaccines have been administered on a massive scale, the frequent mutations in the viral gene and resilience of the future strains could be more problematic. Therefore, new compounds are always needed to be available for therapeutic approaches. We carried out the present study to discover potential drug compounds against the SARS-CoV-2 main protease (Mpro). A total of 16,000 drug-like small molecules from the ChemBridge database were virtually screened to obtain the top hits. As a result, 1032 hits were selected based on their docking scores. Next, these structures were prepared for

SUBMITTER: Mehmood A 

PROVIDER: S-EPMC8789387 | biostudies-literature | 2022 Apr

REPOSITORIES: biostudies-literature