- 期刊Food chemistry（Food Chem）
- 发表时间2026-11-02
- 作者Zhao X, Su A, Cui C, Zhu L, Zhou J, Li H
- 卷期页码V533(Pt 1) : 151808
- DOI10.1016/j.foodchem.2026.151808
- PMID42981942
摘要机译
随着2型糖尿病患病率的不断上升，需要从天然食物来源开发安全有效的α-葡萄糖苷酶抑制剂。本研究采用肽组学、计算筛选和分子动力学（MD）模拟相结合的综合策略，从大麻籽蛋白水解物中发现新的α-葡萄糖苷酶抑制肽。
Nano-LC-MS/MS确定了4875个独特的肽，主要是短链序列（<1000 Da），通过硅胶过滤中的多参数从中选择了16个高置信度候选肽。分子对接优先考虑了7种肽，实验验证证实了4种有效抑制剂（YQF、YLY、FRF和FGPE）的IC值为4.45-6.49 mg/mL。动力学分析揭示了机械多样性：
200-ns MD模拟显示稳定的肽酶复合物，与催化残基的氢键和疏水相互作用驱动持续抑制。这些大麻衍生的肽代表潜在血糖管理应用的候选功能成分。
虽然体内验证仍有待执行，但集成的工作流程为基于机制的抗糖尿病食物肽筛选奠定了基础。
展开英文摘要原文
The escalating prevalence of type 2 diabetes mellitus necessitates the development of safe and effective α-glucosidase inhibitors from natural food sources. This study employed an integrated strategy combining peptidomics, computational screening, and molecular dynamics (MD) simulation to discover novel α-glucosidase inhibitory peptides from hemp seed protein hydrolysates. Nano-LC-MS/MS identified 4875 unique peptides, predominantly short-chain sequences (<1000 Da), from which 16 high-confidence candidates were selected through multi-parameter in silico filtering. Molecular docking prioritized seven peptides, with experimental validation confirming four potent inhibitors (YQF, YLY, FRF, and FGPE) exhibiting IC₅₀ values of 4.45-6.49 mg/mL. Kinetic analysis revealed mechanistic diversity: FRF displayed competitive inhibition, whereas YQF, YLY, and FGPE exhibited non-competitive inhibition. 200-ns MD simulations demonstrated stable peptide-enzyme complexes, with hydrogen bonding to catalytic residues and hydrophobic interactions driving sustained inhibition. These hemp-derived peptides represent candidate functional ingredients for potential glycemic management applications. While in vivo validation remains to be performed, the integrated workflow establishes a foundation for mechanism-based screening of antidiabetic food peptides.
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