Interaction of Drug Candidates with Various SARS-CoV-2 Receptors: An in Silico Study to Combat COVID-19

Romulo O. Barros, Fabio L. C. C. Junior, Wildrimak S. Pereira, Neiva M. N. Oliveira, Ricardo Ramos

10.1021/acs.jproteome.0c00327

Research curated

Abstract

The world is currently facing the COVID-19 pandemic caused by the SARS-CoV-2 virus. The pandemic is causing the death of people around the world, and public and social health measures to slow or prevent the spread of COVID-19 are being implemented with the involvement of all members of society. Research institutions are accelerating the discovery of vaccines and therapies for COVID-19. In this work, molecular docking was used to study (in silico) the interaction of 24 ligands, divided into four groups, with four SARS-CoV-2 receptors, Nsp9 replicase, main protease (Mpro), NSP15 endoribonuclease, and spike protein (S-protein) interacting with human ACE2. The results showed that the antimalarial drug Metaquine and anti-HIV antiretroviral Saquinavir interacted with all the studied receptors, indicating that they are potential candidates for multitarget drugs for COVID-19.

Source: PubMed

Related molecules

Name	Synonyms	Genes
Metaquine
nsp9	replicase
Uridylate-specific endoribonuclease	NSP15, Non-structural protein 15, Nonstructural protein 15, NendoU, endoRNAse	rep, ORF1a-1b
Saquinavir
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

Related interactions

Target	Drug	Type	Result
nsp9	Saquinavir	Computational	positive
Spike glycoprotein	Saquinavir	Computational	positive
3C-like protease	Metaquine	Computational	positive
nsp9	Metaquine	Computational	positive
Uridylate-specific endoribonuclease	Metaquine	Computational	positive
Spike glycoprotein	Metaquine	Computational	positive
Uridylate-specific endoribonuclease	Saquinavir	Computational	positive
3C-like protease	Saquinavir	Computational	positive