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 : | 2020 |
Contact info : | vkdubey.bce@iitbhu.ac.in |
Details
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 : | 4 |
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 |
Organizations involved
Implementing Agency : | Indian Institute of Technology (BHU), Varanasi Funding Agency :Department of Science and Technology (DST), Govt of India | |