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 fin...
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Published in | Molekul (Purwokerto) Vol. 18; no. 3; pp. 378 - 385 |
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Main Authors | , , , |
Format | Journal Article |
Language | English |
Published |
Jenderal Soedirman University
20.11.2023
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Online Access | Get full text |
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Abstract | 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. |
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AbstractList | 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. |
Author | Widodo, Hermawan Setyo Murti, Tridjoko Wisnu Pertiwiningrum, Ambar Agus, Ali |
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Title | The Exploration of Bioactive Peptides that Docked to SARS-CoV-2 Spike Protein from Goats’ Milk Beta-Casein by In Silico |
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