COVID-19 Research

Title :

Re-purposing of approved drugs from DrugBank database for possible treatment of COVID-19 by targeting SARS-CoV-2 main protease

Area of research :

COVID-19 Research, Life Sciences & Biotechnology

Focus area :

COVID-19 Therapeutics

Principal Investigator :

Prof Vikash Kumar Dubey, Indian Institute of Technology (BHU), Varanasi

Timeline Start Year :


Contact info :


Executive Summary :

In the current project, the plan is to use extensive computational and biochemical approaches to explore DrugBank database compounds as inhibitors of SARS-CoV-2 main protease.

Publications :



The combination of molecular docking and molecular dynamics (MD) simulations followed by post simulation binding free energy calculations resulted in few compounds having the potential to inhibit the Mpro. These compounds were found to be stable during the MD simulations, and the post simulation binding energy was also found to be better than the various controls

Organizations involved