Multi-target anti-sars-cov-2 peptides from mealworm proteins: An in silico study

Peptides are increasingly regarded as promising antagonists to combat Severe Acute Respiratory Syndrome Coronavirus type 2 (SARS-CoV-2). In a recent computational study, we uncovered that mealworm proteins, following in silico gastrointestinal digestion, could be a promising source of peptides that potentially block the entry of SARS-CoV-2 into the host cells. In this study, we furthered our investigation to search for mealworm peptides that potentially target SARS-CoV-2 spike glycoprotein, main protease and papain-like protease. Among the 1588 peptide fragments screened, two peptides PKWF and VHRKCF stood out as putative multi-target peptides based on molecular docking analysis. Using in silico tools, we also predicted intermolecular interactions that allow binding of the peptides to the target proteins. Relative importance of the individual residues in the two sequences concerning binding stability to the target proteins was investigated. Physicochemical properties of the peptides were also predicted and discussed in relation to their binding to the targets. Overall, our findings suggest that PKWF and VHRKCF could be potential prophylactic or therapeutic agents against SARS-CoV-2. We hope that our findings could pave the way for and benefit future discovery of multi-target anti-SARS-CoV-2 agents from insect proteins, particularly from mealworms. © 2021 Malaysian Society for Biochemistry and Molecular Biology. All rights reserved.