Identification of saquinavir as a potent inhibitor of dimeric SARS-CoV2 main protease through MM/GBSA.

ABSTRACT: Among targets selected for studies aimed at identifying potential inhibitors against COVID-19, SARS-CoV2 main proteinase (M^pro) is highlighted. M^pro is indispensable for virus replication and is a promising target of potential inhibitors of COVID-19. Recently, monomeric SARS-CoV2 M^pro, drug repurposing, and docking methods have facilitated the identification of several potential inhibitors. Results were refined through the assessment of dimeric SARS-CoV2 M^pro, which represents the functional state of enzyme. Docking and molecular dynamics (MD) simulations combined with molecular mechanics/generalized Born surface area (MM/GBSA) studies indicated that dimeric M^pro most significantly impacts binding affinity tendency compared with the mo

SUBMITTER: Bello M 

PROVIDER: S-EPMC7661016 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature