Identification of antioxidant peptides in low-salt dry-cured ham skin using molecular docking and molecular dynamics simulation

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In this study, gel chromatography and LC-MS/MS were used to isolate and identify novel antioxidant peptides in low-salt dry-cured ham skin. The peptides AAWGKVGGQAGAHGAEALER, DQALKPTKPMRFLGDE, GVNGFGRIGR, and SLTGEFKGKYYPL, which are non-toxic, non-allergic, stable, and water-soluble, were screened using in silico analysis of the identified peptides. Molecular docking analysis for the four peptides with the Keap1 protein was demonstrated, with binding energies ranging from −3.491×10 4 J/mol to −2.690×10 4 J/mol, indicating relatively strong binding abilities. Hydrogen bonds and hydrophobic interactions were identified as the primary forces responsible for the antioxidant properties. Molecular dynamics simulations revealed that DQALKPTKPMRFLGDE exhibited the weakest binding stability to Keap1, as evidenced by its higher RMSD/Rg fluctuations and less favorable binding energy. In contrast, GVNGFGRIGR demonstrated superior antioxidant potential. The study findings will help establish a theoretical foundation for the high-value utilization of livestock by-product resources.

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