Identification of LASSBio-1945 as an inhibitor of SARS-CoV-2 main protease (M^PRO) through in silico screening supported by molecular docking and a fragment-based pharmacophore model.

ABSTRACT: In December 2019, an infectious disease was detected in Wuhan, China, caused by a new pathogenic coronavirus, named SARS-CoV-2. It spread very rapidly, and on March 11th of 2020, the outbreak was declared a pandemic by the World Health Organization. Currently, effective treatment options remain limited. SARS-CoV-2 enzyme main protease (M^PRO) plays a pivotal role in the viral life cycle, making it a putative drug target. In order to identify suitable hits to develop inhibitors with adequate antiviral properties, we explored the LASSBio Chemical Library employing multiple strategies of virtual screening. A fragment-based pharmacophore model enabled the identification of key interactions involved in the molecular recognition at the catalytic site of M^PRO, namely, with am

SUBMITTER: Franco LS 

PROVIDER: S-EPMC8130624 | biostudies-literature | 2021 Jan

REPOSITORIES: biostudies-literature