Study on the structure–activity relationship of rice immunopeptides based on molecular docking

• Published in: Food Chemistry: X Vol. 21; p. 101158
• Main Authors: Zhu, Fan, He, Shuwen, Ni, Ce, Wu, Ying, Wu, Hao, Wen, Li
• Format: Journal Article
• Language: English
• Published: Netherlands Elsevier Ltd 30.03.2024; Elsevier
• Subjects: Glycosylation; Molecular docking; Rice-derived immunopeptides; Short Communication; Simulated enzymolysis; Simulated enzymolysis; Glycosylation; Rice-derived immunopeptides; Molecular docking
• ISSN: 2590-1575; 2590-1575
• DOI: 10.1016/j.fochx.2024.101158

•114 Rice immunopeptides were screened by binding to MHC-II molecules.•Structure-activity relationship of rice immunopeptides was revealed.•The effect of glycosylated modified peptides on immunity was studied by docking. Research on food-derived immunoregulatory peptides has attracted increasing attention of scientists worldwide. However, the structure–activity relationship of rice immunopeptides was not clearly. Herein, 114 rice immunopeptides were obtained by simulating the enzymatic hydrolysis of rice proteins and were further analyzed by NetMHCIipan-4.0. Subsequently, the molecular docking was used to simulate the binding of immunoreactive peptides to major histocompatibility complex class II (MHC-II) molecules. Results show that S, R, D, E, and T amino acid could easily form hydrogen bonds with MHC-II molecules, thus enhancing innate and adaptive immunity. Finally, glucose-modified rice immunopeptides were to investigate the binding of the peptides with MHC-II molecules after glycosylation modification; this provided a theoretical basis for the targeted modification of the generated immunopeptides. All in all, the present study provides a theoretical foundation to further utilize rice processing byproducts and other food products to enhance immunity.