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

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.