Re-purposing of approved drugs from DrugBank database for possible treatment of COVID-19 by targeting SARS-CoV-2 main protease
Implementing Organization
Principal Investigator
Prof Vikash Kumar Dubey
Indian Institute of Technology (BHU), Varanasi
About
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.
Patents
NA
Achievements
NA
Outcome / Output
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
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Indian Institute of Technology (BHU), Varanasi
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