Bao Xin, Zhang Yiyun, Wang Liyang, Dai Zijian, Li Rong, Wei Kefan, Cao Jiaqian, Zhao Qingyu, Shen Qun, Xue Yong
National Engineering and Technology Research Center for Fruits and Vegetables, College of Food Science and Nutritional Engineering, China Agricultural University, Beijing, 100083, PR China.
School of Clinical Medicine, Tsinghua University, Beijing 100084, PR China.
Food Chem. 2025 Oct 15;489:144979. doi: 10.1016/j.foodchem.2025.144979. Epub 2025 May 30.
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.
青稞在调节血糖方面已显示出潜力，并且可能作为二肽基肽酶-IV（DPP-IV）抑制剂的天然来源。在本研究中，采用机器学习（梯度提升决策树）和虚拟筛选从青稞蛋白中鉴定DPP-IV抑制肽。三种候选肽（FPQPQ、FPRPF和YGGWN）的半数抑制浓度（IC）分别为675.47、766.80和281.76 μM。FPQPQ和FPRPF是竞争性DPP-IV抑制剂，而YGGWN是非竞争性抑制剂。通过分子对接和分子动力学模拟研究了它们的抑制机制。应用网络药理学揭示它们在体内的多靶点和多途径降血糖活性。这种综合方法能够高效、精确地筛选生物活性肽，并为其抑制作用提供了机制性见解。研究结果证明了这些肽在血糖调节方面的潜力，并支持基于青稞蛋白的功能性食品的开发。
