Discovery of novel inhibitors of SARS-CoV-2 main protease.

ABSTRACT: Corona Virus Disease 2019 (COVID-19), referred to as 'New Coronary Pneumonia', is a type of acute infectious disease caused by the Severe Acute Respiratory Syndrome Coronavirus 2 (SARS-CoV-2) infection. M^pro is one of the main targets for treating COVID-19. The current research on M^pro mainly focuses on the repurposing of old drugs, and there are only a few novel ligands that inhibit M^pro. In this research, we used computational free energy calculation to screen a compound library against M^pro, and discovered four novel compounds with the two best compounds (AG-690/13507628 and AG-690/13507724) having experimental measured IC₅₀ of just under 3 μM and low cell toxicity. Detailed decomposition of the interactions between the inhibitors a

SUBMITTER: Zheng L 

PROVIDER: S-EPMC8436407 | biostudies-literature | 2022

REPOSITORIES: biostudies-literature