Molecular Docking Revealed the Potential Anti-Oxidative Stress Mechanism of the Walnut Polypeptide on HT22 Cells

• Published in: Foods Vol. 12; no. 7; p. 1554
• Main Authors: Zhang, Zijie, Shang, Yuting, Li, Siting, Chen, Zhou, Xia, Junxia, Tian, Yiling, Jia, Yingmin, Ma, Aijin
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 01.04.2023; MDPI
• Subjects: Alkaline protease; Alzheimer's disease; Amino acids; antioxidant activity; Antioxidants; Binding sites; Biocompatibility; bioinformatics; Biological activity; Bonding strength; Catalase; Cell culture; cellular; Chemical properties; Computer simulation; Control; Cytotoxicity; Enzymes; Ethanol; Food research; Food science; Glutathione; Glutathione peroxidase; Hydrogen bonding; Hydrogen bonds; Hydrolysates; Mechanical properties; Molecular docking; Oxidative stress; peptide; Peptides; Peroxidase; Polypeptides; Proteins; Raw materials; Reactive oxygen species; Superoxide dismutase; Toxicity; Trypsin; Walnut; walnut meal; Walnuts; China; Beijing China; United States > US; peptide; molecular docking; walnut meal; antioxidant activity; bioinformatics; cellular
• ISSN: 2304-8158; 2304-8158
• DOI: 10.3390/foods12071554

The preparation of novel antioxidant peptides from food raw materials is one of the research focuses, but there are fewer studies on the preparation of antioxidant peptides from walnut meal, a by-product of processing walnuts. This study analyzed the antioxidant properties and protective effects of walnut protein hydrolyzed by alkaline protease and trypsin on the oxidative stress of HT22 cells. The peptides were identified by UPLC-MS/MS, and the anti-oxidative peptides were screened based on virtual computer tools. The potential anti-oxidative stress mechanism of the walnut polypeptide on HT22 cells was explored by molecular docking. The results revealed that walnut protein hydrolysates (WPH) with molecular weights of less than 1 kDa had good antioxidant properties and inhibited oxidative damage of HT22 cells by regulating the levels of reactive oxygen species (ROS) and antioxidant enzyme catalase (CAT), superoxide dismutase (SOD), and glutathione peroxidase (GSH-Px). Six of the ninety identified new peptides showed good solubility, non-toxicity, and bioactivity. The molecular docking results showed that the six peptides could dock with Keap1 successfully, and EYWNR and FQLPR (single-letter forms of peptide writing) could interact with the binding site of Nrf2 in the Keap1-Kelch structural domain through hydrogen bonds with strong binding forces. The results of this study provided important information on the antioxidant molecular mechanism of the walnut polypeptide and provided a basis for further development of walnut antioxidant polypeptide products.