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

submitted on 23.06.2020, 17:50 and posted on 25.06.2020, 08:10 by Abd Al-Aziz A. Abu-Saleh, Ibrahim Awad, Arpita Yadav, Raymond A. Poirier
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 top 8 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.


Science and Engineering Research Board New Delhi


Email Address of Submitting Author


University Institute of Engineering and Technology, CSJM University Kanpur India



ORCID For Submitting Author


Declaration of Conflict of Interest

No conflict of interest