Theoretical and Computational Chemistry

In Silico Exploration of Efficacious Inhibitors for SARS-CoV-2’s Papain-like Protease



We applied the flexible docking method to rank-order all FDA-approved drugs as inhibitors for the papain-like protease (PLpro) of SRAS-CoV-2. We also evaluated these results using molecular dynamics (MD) simulations. From MD simulations, we unveiled the molecular mechanism for a known inhibitor rac5c's binding with PLpro.


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