In Silico Identification of Multi-target Anti-SARS-CoV-2 Peptides from Quinoa Seed Proteins

Autor:	D. Thirumal Kumar, Tsun-Thai Chai, Joe-Hui Ong, Fai-Chu Wong
Rok vydání:	2021
Předmět:	Bioinformatics medicine.medical_treatment In silico Bioengineering 01 natural sciences Biochemistry Article Analytical Chemistry Drug Discovery medicine Antiviral peptide chemistry.chemical_classification Protease Molecular mass Quinoa seed protein 010405 organic chemistry Chemistry SARS-CoV-2 Subtilisin COVID-19 Alanine scanning 0104 chemical sciences Isoelectric point Docking (molecular) Molecular Medicine Glycoprotein
Zdroj:	International Journal of Peptide Research and Therapeutics
ISSN:	1573-3149
Popis:	Peptides are promising antagonists against severe acute respiratory syndrome coronavirus type 2 (SARS-CoV-2). To expedite drug discovery, a computational approach is widely employed for the initial screening of anti-SARS-CoV-2 candidates. This study aimed to investigate the potential of peptides from quinoa seed proteins as multi-target antagonists against SARS-CoV-2 spike glycoprotein receptor-binding domain, main protease, and papain-like protease. Five quinoa proteins were hydrolyzed in silico by papain and subtilisin. Among the 1465 peptides generated, seven could interact stably with the key binding residues and catalytic residues of the viral targets, mainly via hydrogen bonds and hydrophobic interactions. The seven peptides were comparable or superior to previously reported anti-SARS-CoV-2 peptides based on docking scores. Key residues in the seven peptides contributing to binding to viral targets were determined by computational alanine scanning. The seven peptides were predicted in silico to be non-toxic and non-allergenic. The peptides ranged between 546.66 and 3974.87 g/mol in molecular mass, besides exhibiting basic and cationic properties (isoelectric points: 8.26–12.10; net charges: 0.1–4.0). Among the seven peptides, VEDKGMMHQQRMMEKAMNIPRMCGTMQRKCRMS was found to bind the largest number of key residues on the targets. In conclusion, seven putative non-toxic, non-allergenic, multi-target anti-SARS-CoV-2 peptides were identified from quinoa seed proteins. The in vitro and in vivo efficacies of the seven peptides against SARS-CoV-2 deserve attention in future bench-top testing. Supplementary Information The online version contains supplementary material available at 10.1007/s10989-021-10214-y.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c4bc2d414058f335d55b3de65e919cc3 https://pubmed.ncbi.nlm.nih.gov/33867899 Zobrazit plný text záznamu Plný text ve formátu PDF Plný text ve formátu HTML
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