ウシ皮コラーゲン由来の新規抗酸化ペプチドのペプチドオミクス誘導分子シミュレーション、量子化学、および実験的検証による統合的発見

Conventional identification methods for antioxidant peptides from bovine hide collagen suffer from poor specificity and high costs. This study employed an integrated approach combining peptidomics, molecular simulation, and quantum chemical calculations to identify ten highly active antioxidant peptides from 6006 candidates. Molecular docking revealed that the peptides bound strongly to the Keap1 protein (binding energies: -7.19 to -12.26 kcal/mol). Quantum chemical calculations demonstrated superior electron-donating capacity, while Fukui function analysis identified key active sites. Cellular assays showed all ten synthetic peptides (1 mg/mL) significantly reduced H₂O₂-induced ROS levels in RAW264.7 cells, enhanced SOD/GSH-Px activities, inhibited MDA accumulation, and upregulated the expression of genes in the Nrf2 signaling pathway, which was further confirmed by Western Blot analysis of key proteins in the Keap1-Nrf2 axis. Computational parameters strongly correlated with cellular antioxidant efficacy, with SGPOGPOGP showing optimal protective effects. This tripartite validation strategy provides an innovative paradigm for efficient discovery of bovine hide-derived antioxidant peptides.