Virtual screening of FDA approved drugs against Nsp15 endoribonuclease from SARS CoV-2

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dc.contributor.author Shaik, Althaf
dc.contributor.author Natarajan, Nalini
dc.contributor.author Kirubakaran, Sivapriya
dc.contributor.author Thiruvenkatam, Vijay
dc.date.accessioned 2020-12-04T11:08:45Z
dc.date.available 2020-12-04T11:08:45Z
dc.date.issued 2020-11
dc.identifier.citation Shaik, Althaf; Natarajan, Nalini; Kirubakaran, Sivapriya and Thiruvenkatam, Vijay, "Virtual screening of FDA approved drugs against Nsp15 endoribonuclease from SARS CoV-2", ChemRxiv.org, DOI: 10.26434/chemrxiv.13265519.v1 , Nov. 2020. en_US
dc.identifier.uri https://chemrxiv.org/articles/preprint/Virtual_Screening_of_FDA_Approved_Drugs_Against_Nsp15_Endoribonuclease_from_SARS_CoV-2/13265519/1
dc.identifier.uri https://repository.iitgn.ac.in/handle/123456789/6107
dc.description.abstract 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.
dc.description.statementofresponsibility by Althaf Shaik, Nalini Natarajan, Sivapriya Kirubakaran and Vijay Thiruvenkatam
dc.language.iso en_US en_US
dc.publisher ChemRxiv en_US
dc.title Virtual screening of FDA approved drugs against Nsp15 endoribonuclease from SARS CoV-2 en_US
dc.type Pre-Print en_US
dc.relation.journal ChemRxiv


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