Thermodynamic and structural insights into the repurposing of drugs that bind to SARS-CoV-2 main protease.

ABSTRACT: Although researchers have been working tirelessly since the COVID-19 outbreak, so far only three drugs - remdesivir, ronapreve and molnupiravir - have been approved for use in some countries which directly target the SARS-CoV-2 virus. Given the slow pace and substantial costs of new drug discovery and development, together with the urgency of the matter, repurposing of existing drugs for the ongoing disease is an attractive proposition. In a recent study, a high-throughput X-ray crystallographic screen was performed for a selection of drugs which have been approved or are in clinical trials. Thirty-seven compounds have been identified from drug libraries all of which bind to the SARS-CoV-2 main protease (3CL^pro). In the current study, we use molecular dynamics simulation and an

SUBMITTER: Wan S 

PROVIDER: S-EPMC8820189 | biostudies-literature | 2022 Feb

REPOSITORIES: biostudies-literature