The Exploration of Bioactive Peptides that Docked to SARS-CoV-2 Spike Protein from Goats’ Milk Beta-Casein by In Silico
Beta-casein in milk is known to be a bioactive peptide producer because of its amino acid sequence. Bioactive peptides have prospected molecules that can adhere with SARS-CoV-2 spike protein, so they can inhibit the virus from hooking up with human cell receptor protein. The research is aimed to find any peptides from goat’s milk beta-casein that are prospective candidates as SARS-CoV-2 spike protein inhibitors. Goat’s milk beta-casein was simulated as being digested by the digestive tract. Pepsin, trypsin, and chymotrypsin enzymes cut the beta-casein amino acids sequence into small peptides. Then, their bioavailability was predicted by Lipinski’s Rules of 5 (Ro5), any most fitted peptides to the rules will be simulated to dock to SARS-CoV2 spike protein besides Curcumin as the control ligand. Peptides with the best bind activity with the spike protein will be selected as inhibitor candidates. Peptide QPK is selected as a SARS-CoV-2 inhibitor candidate because it has better affinity energy than Curcumin or other selected peptides.
Authors agree with the statements below:
- Authors automatically transfer the copyright to the MOLEKUL journal and grant the journal right of first publication with the work simultaneously licensed under a Creative Commons Attribution 4.0 International License (CC BY 4.0).
- Authors are able to enter into separate permission for the non-exclusive distribution of the journal's published version of the work (e.g., post it to an institutional repository or publish it in a book), with an acknowledgment of its initial publication in this journal.