Screening and Evaluation of Novel α-Glucosidase Inhibitory Peptides from Ginkgo biloba Seed Cake Based on Molecular Docking Combined with Molecular Dynamics Simulation
- Xiang Wang
Xiang WangCAF; National Engineering Laboratory for Biomass Chemical Utilization, Key and Open Laboratory on Forest Chemical Engineering, SFA, Key Laboratory of Biomass Energy and Material, Institute of Chemical Industry of Forest Products, Nanjing, Jiangsu 210042, ChinaDepartment of Chemistry and Chemical Engineering, MOE Engineering Research Center of Forestry Biomass Materials and Bioenergy, Beijing Forestry University, Beijing 100083, ChinaMore by Xiang Wang
- ,
- Yejun Deng
Yejun DengCAF; National Engineering Laboratory for Biomass Chemical Utilization, Key and Open Laboratory on Forest Chemical Engineering, SFA, Key Laboratory of Biomass Energy and Material, Institute of Chemical Industry of Forest Products, Nanjing, Jiangsu 210042, ChinaMore by Yejun Deng
- ,
- Yang Zhang
Yang ZhangCAF; National Engineering Laboratory for Biomass Chemical Utilization, Key and Open Laboratory on Forest Chemical Engineering, SFA, Key Laboratory of Biomass Energy and Material, Institute of Chemical Industry of Forest Products, Nanjing, Jiangsu 210042, ChinaMore by Yang Zhang
- ,
- Caihong Zhang
Caihong ZhangCAF; National Engineering Laboratory for Biomass Chemical Utilization, Key and Open Laboratory on Forest Chemical Engineering, SFA, Key Laboratory of Biomass Energy and Material, Institute of Chemical Industry of Forest Products, Nanjing, Jiangsu 210042, ChinaCo-Innovation Center of Efficient Processing and Utilization of Forest Resources, Nanjing Forestry University, Nanjing 210037, ChinaMore by Caihong Zhang
- ,
- Lujie Liu
Lujie LiuCAF; National Engineering Laboratory for Biomass Chemical Utilization, Key and Open Laboratory on Forest Chemical Engineering, SFA, Key Laboratory of Biomass Energy and Material, Institute of Chemical Industry of Forest Products, Nanjing, Jiangsu 210042, ChinaMore by Lujie Liu
- ,
- Yong Liu
Yong LiuCAF; National Engineering Laboratory for Biomass Chemical Utilization, Key and Open Laboratory on Forest Chemical Engineering, SFA, Key Laboratory of Biomass Energy and Material, Institute of Chemical Industry of Forest Products, Nanjing, Jiangsu 210042, ChinaMore by Yong Liu
- ,
- Jianxin Jiang
Jianxin JiangDepartment of Chemistry and Chemical Engineering, MOE Engineering Research Center of Forestry Biomass Materials and Bioenergy, Beijing Forestry University, Beijing 100083, ChinaMore by Jianxin Jiang
- ,
- Pujun Xie*
Pujun Xie*Email: [email protected]CAF; National Engineering Laboratory for Biomass Chemical Utilization, Key and Open Laboratory on Forest Chemical Engineering, SFA, Key Laboratory of Biomass Energy and Material, Institute of Chemical Industry of Forest Products, Nanjing, Jiangsu 210042, ChinaCo-Innovation Center of Efficient Processing and Utilization of Forest Resources, Nanjing Forestry University, Nanjing 210037, ChinaMore by Pujun Xie
- , and
- Lixin Huang*
Lixin Huang*Email: [email protected]. Telephone: +86-025-85482497.CAF; National Engineering Laboratory for Biomass Chemical Utilization, Key and Open Laboratory on Forest Chemical Engineering, SFA, Key Laboratory of Biomass Energy and Material, Institute of Chemical Industry of Forest Products, Nanjing, Jiangsu 210042, ChinaCo-Innovation Center of Efficient Processing and Utilization of Forest Resources, Nanjing Forestry University, Nanjing 210037, ChinaMore by Lixin Huang
Abstract
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.
Cited By
This article is cited by 1 publications.
- Sisi Chen, Juanjuan Yi, Qiaozhen Kang, Mo Song, David Raubenheimer, Jike Lu. Identification of a Novel Peptide with Alcohol Dehydrogenase Activating Ability from Ethanol-Induced Lactococcus lactis: A Combined In Silico Prediction and In Vivo Validation. Journal of Agricultural and Food Chemistry 2024, 72 (11) , 5746-5756. https://doi.org/10.1021/acs.jafc.3c07632