Approach Towards Drugs Repurposing: Docking Studies with Multiple Target Proteins Associated with SARS-CoV-2

Shiwani Rana, Meghali Panwar, Kalyan Sundar Ghosh

10.26434/chemrxiv.12469172.v1

Research curated

Abstract

The current pandemic outbreak of COVID-19 due to viral infections by SARS-CoV-2 is now become associated with severe commotion on global healthcare and economy. In this extreme situation when vaccine or drugs against COVID-19 are not available, the only quick and feasible therapeutic alternative would be the drug repurposing approach. In the present work, in silico screening of some antiviral and antiprotozoal drugs using Autodock docking tool was performed. Two known antiviral drugs sorivudine and noricumazole B are predicted to bind to the active site of the viral proteases namely cysteine like protease or 3CL protease (3CLpro) and papain like protease (PLpro) respectively with a highly favorable free energy of binding. Further, the promising molecules were subjected for checking their activity on other molecular targets like spike protein S1, RNA dependent RNA polymerase (RdRp) and angiotensin converting enzyme 2 (ACE2) receptor. But the compounds were found not effective on rest other molecular targets.

Source: ChemRxiv

Related molecules

Name	Synonyms	Genes
Sorivudine	Bravavir, Usevir, Brovavir
Noricumazole B
Artemether
RNA dependent RNA polymerase	RDR, viral RNA polymerase, RdRp, nsp12	rep, ORF1a-1b, RdRp
Angiotensin-converting enzyme 2	ACE-related carboxypeptidase, ACE2	ACE2
3C-like protease	3CLpro, Mpro, SARS coronavirus main peptidase, 3CLpro-SARS-CoV-2	rep, ORF1a-1b
Spike glycoprotein	Spike protein, S glycoprotein, S-Protein, S1, S2, S3, Peplomer protein, E2	S, ORF2
Papain-like proteinases 1/2	Non-structural protein 3, papain like viral protease, nsp3, PL1-PRO/PL2-PRO, PLP1/PLP2, p195, Plpro	rep, ORF1a-1b

Related interactions

Target	Drug	Type	Result
3C-like protease	Artemether	Computational	positive
Papain-like proteinases 1/2	Artemether	Computational	positive
3C-like protease	Noricumazole B	Computational	positive
3C-like protease	Sorivudine	Computational	positive
Papain-like proteinases 1/2	Noricumazole B	Computational	positive
Papain-like proteinases 1/2	Sorivudine	Computational	positive
RNA dependent RNA polymerase	Noricumazole B	Computational	negative
Angiotensin-converting enzyme 2	Noricumazole B	Computational	negative
Spike glycoprotein	Noricumazole B	Computational	negative
Spike glycoprotein	Sorivudine	Computational	negative
Angiotensin-converting enzyme 2	Sorivudine	Computational	negative
RNA dependent RNA polymerase	Sorivudine	Computational	negative
Spike glycoprotein	Artemether	Computational	negative
Angiotensin-converting enzyme 2	Artemether	Computational	negative
RNA dependent RNA polymerase	Artemether	Computational	negative