Inhibitors of SARS-3CLpro: virtual screening, biological evaluation, and molecular dynamics simulation studies.

ABSTRACT: SARS-CoV from the coronaviridae family has been identified as the etiological agent of Severe Acute Respiratory Syndrome (SARS), a highly contagious upper respiratory disease that reached epidemic status in 2002. SARS-3CL(pro), a cysteine protease indispensible to the viral life cycle, has been identified as one of the key therapeutic targets against SARS. A combined ligand and structure-based virtual screening was carried out against the Asinex Platinum collection. Multiple low micromolar inhibitors of the enzyme were identified through this search, one of which also showed activity against SARS-CoV in a whole cell CPE assay. Furthermore, multinanosecond explicit solvent simulations were carried out using the docking poses of the identified hits to study the overall stability of the bindi

SUBMITTER: Mukherjee P 

PROVIDER: S-EPMC3929308 | biostudies-literature | 2011 Jun

REPOSITORIES: biostudies-literature