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.

中文翻译：

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基于分子对接结合分子动力学模拟的银杏籽饼中新型α-葡萄糖苷酶抑制肽的筛选与评价

食品来源的 α-葡萄糖苷酶抑制肽由于其良好的安全性而在治疗 2 型糖尿病 (T2DM) 方面引起了极大的兴趣。通过分子对接结合分子动力学模拟，从银杏叶籽饼（GBSC）中筛选出α-葡萄糖苷酶抑制肽，以及两种新型肽（Met-Pro-Gly-Pro-Pro（MPGPP）和Phe-Ala-Pro-Ser ）获得了-色氨酸（FAPSW））。分子对接和分子动力学模拟结果表明FAPSW和MPGPP可以与3wy1生成稳定的复合物，静电力和范德华力在FAPSW和MPGPP与3wy1的结合中发挥了重要作用。α-葡萄糖苷酶抑制实验证实FAPSW和MPGPP具有良好的α-葡萄糖苷酶抑制能力，IC ₅₀值分别为 445.34 ± 49.48 和 1025.68 ± 140.78 μM。体外模拟消化结果表明FAPSW和MPGPP具有很强的抗消化能力。这些研究结果为FAPSW和MPGPP治疗T2DM奠定了理论基础。