The Exploration of Bioactive Peptides that Docked to SARS-CoV-2 Spike Protein from Goats’ Milk Beta-Casein by In Silico

• Published in: Molekul (Purwokerto) Vol. 18; no. 3; pp. 378 - 385
• Main Authors: Widodo, Hermawan Setyo, Murti, Tridjoko Wisnu, Agus, Ali, Pertiwiningrum, Ambar
• Format: Journal Article
• Language: English
• Published: Jenderal Soedirman University 20.11.2023
• ISSN: 1907-9761; 2503-0310
• DOI: 10.20884/1.jm.2023.18.3.7297

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.