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This article was originally published here
Comput Biol Med. 2021 Oct. 11; 138: 104937. doi: 10.1016 / j.compbiomed.2021.104937. Online before printing.
ABSTRACT
Recently, a novel coronavirus disease (COVID-19) outbreak has reached pandemic proportions and there is an urgent need for the development of nutritional supplements to aid prevention, treatment and recovery. In this study, SARS-CoV-2-inhibiting peptides from nut proteins were screened in silico and the binding affinities of the peptides to the SARS-CoV-2 main protease (M.professional) and the spike protein receptor binding domain (RBD) were evaluated. The peptide NDQF from peanuts and the ASGCGDC peptide from almonds were found to have strong binding affinity for both coronavirus targets. The binding sites of the NDQF and ASGCGDC peptides are highly consistent with the Mprofessional Inhibitor N3. In addition, NDQF and ASGCGDC showed effective binding affinity for amino acid residues Tyr453 and Gln493 of the spike RBD. The simulation of the molecular dynamics also confirmed that the peptides NDQF and ASGCGDC were stable on SARS-COV-2 M. can bindprofessional and Spike-RBD. In conclusion, nut protein can be helpful as a dietary supplement for COVID-19 patients, and the peptides screened could be seen as a potential lead compound for the development of entry inhibitors against SARS-CoV-2.
PMID:34655899 | DOI:10.1016 / j.compbiomed.2021.104937
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