Potential SARS-CoV-2 protease Mpro inhibitors: repurposing FDA-approved drugs

Using as a template the crystal structure of SARS-CoV-2 main protease, we developed pharmacophore model functional centers protease inhibitor-binding pocket. With this model, conducted data mining conformational database FDA-approved drugs. This search brought 64 compounds that can be potential inhibitors protease. The conformations these undergone 3D fingerprint similarity clusterization. Then docking possible conformers drugs to binding pocket We also same random compounds. Free energies interaction for selected were clearly lower than Three carfilzomib, cyclosporine A, and azithromycin-the already are tested COVID-19 treatment. Among two HIV hepatitis C inhibitors. recommend testing treatment COVID-19.