Optimization Rules for SARS-CoV-2 M^pro Antivirals: Ensemble Docking and Exploration of the Coronavirus Protease Active Site.

ABSTRACT: Coronaviruses are viral infections that have a significant ability to impact human health. Coronaviruses have produced two pandemics and one epidemic in the last two decades. The current pandemic has created a worldwide catastrophe threatening the lives of over 15 million as of July 2020. Current research efforts have been focused on producing a vaccine or repurposing current drug compounds to develop a therapeutic. There is, however, a need to study the active site preferences of relevant targets, such as the SARS-CoV-2 main protease (SARS-CoV-2 M^pro), to determine ways to optimize these drug compounds. The ensemble docking and characterization work described in this article demonstrates the multifaceted features of the SARS-CoV-2 M^pro active site, molecular guidelin

SUBMITTER: Stoddard SV 

PROVIDER: S-EPMC7552026 | biostudies-literature | 2020 Aug

REPOSITORIES: biostudies-literature