Computational Design of Potent Inhibitors for SARS-CoV-2’s Main Protease

In silico drug design can play a vital role in identifying promising drug candidates against COVID-19 Herein, we focused on the main protease of SARS-CoV-2 that plays crucial biological functions in the virus We performed a ligand-based virtual screening followed by a docking screening for testing approved drugs and bioactive compounds listed in the DrugBank and ChEMBL databases The to8 docking results were advanced to all-atom MD simulations to study the relative stability of the protein-ligand interactions Our results suggest several promising approved and bioactive inhibitors of SARS-CoV-2 Mpro