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

Althaf Shaik, Nalini Natarajan, Sivapriya Kirubakaran, Vijay Thiruvenkatam

10.26434/chemrxiv.13265519.v1

Research curated

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

Source: ChemRxiv

Related molecules

Name	Synonyms	Genes
Ceftolozane
Azacitidine
Dexrazoxane
Oteracil
Polydatin	Piceid
Cangrelor
Plazomicin
Netarsudil
Nordefrin	Nordephrine
Saquinavir
Metaraminol
Nitrofurantoin
Uridylate-specific endoribonuclease	NSP15, Non-structural protein 15, Nonstructural protein 15, NendoU, endoRNAse	rep, ORF1a-1b
Avatrombopag
Natamycin
Ciclopirox
Sofosbuvir
Paritaprevir	Veruprevir
Dolutegravir
Amikacin
Capreomycin	Capastat

Related interactions

Target	Drug	Type	Result
Uridylate-specific endoribonuclease	Ceftolozane	Computational	positive
Uridylate-specific endoribonuclease	Azacitidine	Computational	positive
Uridylate-specific endoribonuclease	Avatrombopag	Computational	positive
Uridylate-specific endoribonuclease	Dexrazoxane	Computational	positive
Uridylate-specific endoribonuclease	Oteracil	Computational	positive
Uridylate-specific endoribonuclease	Polydatin	Computational	positive
Uridylate-specific endoribonuclease	Cangrelor	Computational	positive
Uridylate-specific endoribonuclease	Natamycin	Computational	positive
Uridylate-specific endoribonuclease	Plazomicin	Computational	positive
Uridylate-specific endoribonuclease	Netarsudil	Computational	positive
Uridylate-specific endoribonuclease	Nordefrin	Computational	positive
Uridylate-specific endoribonuclease	Saquinavir	Computational	positive
Uridylate-specific endoribonuclease	Metaraminol	Computational	positive
Uridylate-specific endoribonuclease	Amikacin	Computational	positive
Uridylate-specific endoribonuclease	Capreomycin	Computational	positive
Uridylate-specific endoribonuclease	Ciclopirox	Computational	positive
Uridylate-specific endoribonuclease	Sofosbuvir	Computational	positive
Uridylate-specific endoribonuclease	Nitrofurantoin	Computational	positive
Uridylate-specific endoribonuclease	Paritaprevir	Computational	positive