Screening and Evaluation of Novel α-Glucosidase Inhibitory Peptides from Ginkgo biloba Seed Cake Based on Molecular Docking Combined with Molecular Dynamics Simulation

• DOI: 10.1021/acs.jafc.3c00826
• Publication Date: 2023-06-08T11:09:00Z
• Authors: Xiang Wang; Yejun Deng; Yang Zhang; Caihong Zhang; Lujie Liu; Yong Liu; Jianxin Jiang; Pujun Xie; Lixin Huang
• Keywords: Molecular Docking Simulation; Kinetics; Diabetes Mellitus, Type 2; Seeds; Humans; Ginkgo biloba; Glycoside Hydrolase Inhibitors; alpha-Glucosidases; Molecular Dynamics Simulation; Peptides

Food-derived α-glucosidase inhibitory peptides have gained significant interest in treating type 2 diabetes mellitus (T2DM) owing to their favorable safety profiles. Molecular docking combined with molecular dynamics simulation was performed to screen α-glucosidase inhibitory peptides from Ginkgo biloba seed cake (GBSC), and two novel peptides (Met-Pro-Gly-Pro-Pro (MPGPP) and Phe-Ala-Pro-Ser-Trp (FAPSW)) were acquired. The results of molecular docking and molecular dynamics simulation suggested that FAPSW and MPGPP could generate stable complexes with 3wy1, and the electrostatic and van der Waals forces played contributory roles in FAPSW and MPGPP binding to 3wy1. The α-glucosidase inhibition assay corroborated that FAPSW and MPGPP had good α-glucosidase inhibition capacity, with IC50 values of 445.34 ± 49.48 and 1025.68 ± 140.78 μM, respectively. In vitro simulated digestion results demonstrated that FAPSW and MPGPP strongly resisted digestion. These findings lay a theoretical foundation for FAPSW and MPGPP in treating T2DM.