Accelerating the repurposing of FDA-approved drugs against coronavirus disease-19 (COVID-19).

ABSTRACT: The recent release of the main protein structures belonging to SARS CoV-2, responsible for the coronavirus disease-19 (COVID-19), strongly pushed for identifying valuable drug treatments. With this aim, we show a repurposing study on FDA-approved drugs applying a new computational protocol and introducing a novel parameter called IVS_ratio. Starting with a virtual screening against three SARS CoV-2 targets (main protease, papain-like protease, spike protein), the top-ranked molecules were reassessed combining the Inverse Virtual Screening novel approach and MM-GBSA calculations. Applying this protocol, a list of drugs was identified against the three investigated targets. Also, the top-ranked selected compounds on each target (rutin vs. main protease, velpatasvir vs.

SUBMITTER: De Vita S 

PROVIDER: S-EPMC9057693 | biostudies-literature | 2020 Nov

REPOSITORIES: biostudies-literature