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Virtual Screening of FDA Approved Drugs Against Nsp15 Endoribonuclease from SARS CoV-2

preprint
submitted on 20.11.2020, 14:07 and posted on 23.11.2020, 05:39 by Althaf Shaik, Nalini Natarajan, Sivapriya Kirubakaran, Vijay Thiruvenkatam

This manuscript shows a detailed computational approach of carefully curated drugs that can potentially act against Nsp15, an endoribonuclease necessary for SARS-CoV2 multiplication. In our work, we have considered maximum resources available on Nsp15 including the recent crystal structure solution of the protein. Owing to the increase in demand for a cure for COVID-19, we have attempted to virtually screen an important target of SARS-CoV2 using the pre-existing FDA approved drugs. The main advantage of our work is our multi-step approach in validating our hits. We have performed initial High Throughput Virtual Screening (HTVS) of 2910 drugs. The top 20 hits were subjected to rigorous molecular docking and molecular dynamics simulations yielding a final number of 5 potential hits. In this global emergency, we have made a humble yet critical attempt by undertaking this work; we hope that our work once published may be of help in carrying out appropriate wet-lab work.

We declare that this manuscript is original, has not been published before and is not currently being considered for publication elsewhere."

History

Email Address of Submitting Author

althaf.shaik@iitgn.ac.in

Institution

Indian institute of Technology Gandhinagar

Country

India

ORCID For Submitting Author

0000-0003-2571-0714

Declaration of Conflict of Interest

no conflict interest

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