Food and Fermentation Industries >

2025 , Vol. 51 >Issue 16: 236 - 244

DOI: https://doi.org/10.13995/j.cnki.11-1802/ts.040592

Discovery of novel walnut-derived α-glucosidase inhibitory peptides based on virtual screening and molecular dynamics simulations

  • YANG Chunting ,
  • HONG Zishan ,
  • ZHANG Li ,
  • GONG Wanying ,
  • WANG Wenjing ,
  • HUANG Qiao ,
  • ZHANG Weitao ,
  • XIE Jing ,
  • TIAN Yang
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  • 1(College of Food Science and Technology, Yunnan Agricultural University, Kunming 650201, China)
    2(Engineering Center for Development and Utilization of Food and Drug Homologous Resources, Yunnan Agricultural University, Kunming 650201, China)
    3(Yunnan Provincial Key Laboratory of Precision Nutrition and Personalized Food Manufacturing, Yunnan Agricultural University, Kunming 650201, China)
    4(College of Food Science and Engineering, South China University of Technology, Guangzhou 510640, China)

Received date: 2024-07-28

  Revised date: 2024-12-05

  Online published: 2025-08-29

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Abstract

Walnuts are rich in protein and are an important source of several bioactive peptides.Studies have shown that walnut-derived peptides may have the potential to alleviate diabetic symptoms, and α-glucosidase is an important target for the treatment of type 2 diabetes, but walnut-derived α-glucosidase inhibitory peptides are still under-explored.This experiment aimed to screen novel potential α-glucosidase inhibitory peptides from walnuts.The walnut protein sequences were obtained based on the database, subjected to virtual enzymatic digestion, screened for potential α-glucosidase inhibitory peptides using bioinformatics and molecular docking techniques, and validated by molecular dynamics simulations.Results showed that a total of 1 769 peptides were obtained from the eight walnut proteins subjected to virtual enzymatic digestion, among which the highest theoretical hydrolysis by pepsin (pH>2) was 35.67%.One hundred peptide sequences were screened by the Peptide Ranker system, and seven peptides with better solubility, non-toxicity and non-sensitizing properties were further screened by Innovagen, ToxinPred, and A11erTop databases.The interactions of these peptides with α-glucosidase were evaluated using molecular docking technique and was found that SPDW had the highest binding affinity of -9.3 kcal/mol, followed by FQR and GQRPW binding energies both of -9.0 kcal/mol, which were mainly bound to α-glucosidase target proteins through hydrogen bonding and electrostatic interactions.Molecular dynamics simulations showed that FQR had a high stability in binding to receptor proteins, suggesting that it may be a potential α-glucosidase inhibitory peptide.This study utilized the virtual screening technique to screen potential walnut-derived α-glucosidase inhibitory peptides, providing new ideas for the discovery of walnut-derived glucose-lowering peptides.

Key words： walnut protein; α-glucosidase inhibitory peptide; virtual screening; molecular docking; molecular dynamics simulation

Cite this article

YANG Chunting , HONG Zishan , ZHANG Li , GONG Wanying , WANG Wenjing , HUANG Qiao , ZHANG Weitao , XIE Jing , TIAN Yang . Discovery of novel walnut-derived α-glucosidase inhibitory peptides based on virtual screening and molecular dynamics simulations[J]. Food and Fermentation Industries, 2025 , 51(16) : 236 -244 . DOI: 10.13995/j.cnki.11-1802/ts.040592

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