Inhibition of SARS-CoV-2 main protease: a repurposing study that targets the dimer interface of the protein.

ABSTRACT: Coronavirus disease-2019 (COVID-19) was firstly reported in Wuhan, China, towards the end of 2019, and emerged as a pandemic. The spread and lethality rates of the COVID-19 have ignited studies that focus on the development of therapeutics for either treatment or prophylaxis purposes. In parallel, drug repurposing studies have also come into prominence. Herein, we aimed at having a holistic understanding of conformational and dynamical changes induced by an experimentally characterized inhibitor on main protease (M^pro) which would enable the discovery of novel inhibitors. To this end, we performed molecular dynamics simulations using crystal structures of apo and α-ketoamide 13b-bound M^pro homodimer. Analysis of trajectories pertaining to apo M

SUBMITTER: Pekel H 

PROVIDER: S-EPMC8054500 | biostudies-literature | 2022 Sep

REPOSITORIES: biostudies-literature