Integrative discovery of novel antioxidant peptides from bovine hide via peptidomics-guided molecular simulation, quantum chemistry, and experimental validation
  • Xin, Xuanying
  • Park, Sungkwon
  • Zhang, Wen
  • Yu, Jia
  • Hur, Sun Jin
  • 외 2명
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초록

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.

키워드

Antioxidant peptidesBovine hide collagenKeap1-Nrf2 pathwayMolecular dockingPeptidomicsQuantum chemical calculations
제목
Integrative discovery of novel antioxidant peptides from bovine hide via peptidomics-guided molecular simulation, quantum chemistry, and experimental validation
저자
Xin, XuanyingPark, SungkwonZhang, WenYu, JiaHur, Sun JinLi, XiangziChoi, Seong-Ho
DOI
10.1016/j.foodres.2025.118196
발행일
2026-02
유형
Article
저널명
Food Research International
226