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基于分子对接和分子动力学模拟的山羊奶中新型DPP-IV抑制的查和评估

Kuo Dang¹, Jing Lan¹, Yanli Wang¹

¹College of Food Science and Engineering, Ningbo University, Ningbo 315211, Zhejiang, China.

Food chemistry: X

|February 20, 2025

概括

研究人员通过虚拟查从山羊奶中确定了两种新的生物活性,GPFPLL和LPYPY. 这些可以通过抑制DPP-IV活性来控制糖尿病.

科学领域:

生物化学生物化学
生物信息学是一种生物信息学.
药理学药理学是指药理学的学科.

背景情况:

来自食物蛋白质的生物活性越来越多地研究其对健康的益处.
双基酸酶-IV (DPP-IV) 抑制剂是2型糖尿病管理的关键治疗标.
虚拟查与计算模拟相结合,为识别新型抑制剂提供了一种强大的方法.

研究的目的:

通过实验室模拟消化,从山羊奶中选和识别新的DPP-IV抑制剂.
通过分子对接和动力学模拟来评估针对DPP-IV的鉴定的抑制活性和结合特性.
评估这些的糖尿病管理潜力.

主要方法:

在实验室中模拟羊奶的消化,以产生分数.
虚拟选使用分子对接来预测DPP-IV抑制.
分子动力学模拟用于分析-DPP-IV相互作用 (RMSD,RMSF,Rg).
在体外酶抑制试验 (IC50测定) 和基于Caco-2细胞的试验.

主要成果:

两种新型,GPFPLL和LPYPY,成功鉴定出具有高DPP-IV抑制活性 (IC50值:分别为130.68±10.38μM和179.52±18.89μM).
这两种都表现出稳定的结合DPP-IV活性位点 (S1和S1') 并表现出竞争性抑制.
在体外消化后 (31.90%±1.80%对于GPFPLL,39.37%±0.90%对于LPYPY) 和Caco-2细胞 (46.53%±3.48%对于GPFPLL,65.98%±2.87%对于LPYPY在2mg/mL) 中观察到显著的DPP-IV抑制.

结论:

虚拟选与分子对接和动力学模拟相结合,是发现生物活性的有效策略.
鉴定的,GPFPLL和LPYPY,由于其DPP-IV抑制作用,显示出作为糖尿病管理的治疗药物的有前途潜力.
这项研究突出了利用食品衍生的酸用于制药应用的潜力.

关键词:

这是一种DPP-IV抑制剂.羊奶是山羊奶的一种.在体外模拟消化过程中模拟消化.抑制模式是一种抑制模式.虚拟选是一个虚拟的选.

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