In silico drug repositioning for COVID-19 using absolute binding free energy calculations

TL;DR

This study uses absolute binding free energy calculations to identify FDA-approved drugs that could be repurposed for COVID-19 treatment by targeting the 3ClPro protease of SARS-CoV-2.

Contribution

It introduces a fast, precise in silico screening method for drug repurposing against COVID-19 using binding free energy predictions.

Findings

Identified potential repurposing candidates among FDA-approved drugs.

Proposed specific drugs for further experimental validation.

Demonstrated the effectiveness of binding free energy calculations in drug screening.

Abstract

Since the rise of the SARS-CoV-2 pandemic in the winter of 2019, the need for an affordable and efficient drug has not yet been met. Leveraging its unique, fast and precise binding free energy prediction technology, Aqemia screened and ranked FDA-approved molecules against the 3ClPro protein. This protease is key to the post-translational modification of two polyproteins produced by the viral genome. We propose in our top 10 predicted molecules some drugs or prodrugs that could be repurposed and used in the treatment of COVID cases.