DPP-IV inhibitory peptides from highland barley via machine learning and multi-scale validation.

Journal: Food chemistry
Published Date: May 30, 2025

Abstract

Highland barley has shown potential in regulating blood glucose and may serve as a natural source of dipeptidyl peptidase-IV (DPP-IV) inhibitors. In this study, machine learning (Gradient Boosting Decision Trees) and virtual screening were employed to identify DPP-IV inhibitory peptides from highland barley protein. Three candidate peptides (FPQPQ, FPRPF, and YGGWN) had IC of 675.47, 766.80, and 281.76 μM, respectively. FPQPQ and FPRPF are competitive DPP-IV inhibitors, whereas YGGWN is a non-competitive inhibitor. Their inhibitory mechanisms were investigated through molecular docking, and molecular dynamics simulations. Network pharmacology was applied to reveal their multitarget and multipathway antihyperglycaemic activities in vivo. This integrated approach enabled efficient and precise screening of bioactive peptides and provided mechanistic insights into their inhibitory effects. The findings demonstrate the potential of these peptides in glucose regulation and support the development of functional foods based on highland barley protein.

Authors

  • Xin Bao
    Hospital of Stomatology, Jilin University, 1500 Qinghua Road, Changchun 130021, China.
  • Yiyun Zhang
    National Engineering and Technology Research Center for Fruits and Vegetables, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing 100083, PR China. Electronic address: 18681357759@163.com.
  • Liyang Wang
    Beijing Advanced Innovation Center for Food Nutrition and Human Health, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing 100083, China.
  • Zijian Dai
    National Engineering and Technology Research Center for Fruits and Vegetables, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing 100083, PR China. Electronic address: daizijian666@163.com.
  • Rong Li
    Department of Neurology, People's Hospital of Longhua, Shenzhen, China.
  • Kefan Wei
    National Engineering and Technology Research Center for Fruits and Vegetables, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing, 100083, PR China.
  • Jiaqian Cao
    National Engineering and Technology Research Center for Fruits and Vegetables, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing, 100083, PR China.
  • Qingyu Zhao
    Stanford University, Stanford CA 94305, USA.
  • Qun Shen
    National Engineering and Technology Research Center for Fruits and Vegetables, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing 100083, PR China; National Center of Technology Innovation (Deep Processing of Highland Barley) in Food Industry, China Agricultural University, No. 17 Qinghua East Road, Haidian District, Beijing 100083, PR China. Electronic address: shenqun@cau.edu.cn.
  • Yong Xue
    Guangzhou Panyu Central Hospital, Guangzhou, China.

Keywords

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