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在Coptis chinensis中发现了9种二二酶-4抑制剂,使用虚拟查,生物活性评估和结合性研究

Zixi Zhao¹, Ruonan Ma¹, Yuqing Ma¹

¹School of Traditional Chinese Medicine, Capital Medical University, Fengtai District, Beijing 100069, China.

Molecules (Basel, Switzerland)

|May 25, 2024

概括

来自Coptis chinensis的9种类化合物抑制了二二基化酶-4 (DPP-4). 这些化合物表现出快速的结合和解离,为开发新的DPP-4抑制剂提供了基础.

科学领域:

药理学药理学是指药理学的学科.
药用化学医学化学
生物化学生化学

背景情况:

双基化酶-4 (DPP-4) 是2型糖尿病治疗的关键标.
自然产品,如来自Coptis chinensis的类化合物,是新型DPP-4抑制剂的潜在来源.

研究的目的:

为了识别和描述Coptis chinensis中具有DPP-4抑制活性的化物.
阐明这些类化合物与DPP-4的结合特性和机制.

主要方法:

分子对接模拟分子对接模拟
在DPP-4抑制测定中,
表面等离子共振 (SPR) 用于结合动力学.
分子动力学模拟和具有约束力的自由能量计算.

主要成果:

九种Coptis chinensis类化合物显示出直接抑制DPP-4 (IC50: 3.44-53.73μM).
SPR显示了快速结合/解离动力学 (KD: 8.11-29.97 μM).
分子动力学证实了稳定的DPP-4-类相互作用,由静电和范德瓦尔斯力驱动,涉及关键残留物 (例如Arg125,His126).

结论:

来自Coptis chinensis的9种类化合物被证实是直接的DPP-4抑制剂.
详细的结合特性和机制得到了阐明,为进一步优化提供了基础.
这些发现支持开发来自Coptis chinensis的新型DPP-4抑制剂.

关键词:

科普蒂斯 (Coptis chinensis) 是一种中国植物.酶抑制活性酶的抑制活性.分子动力学分子动力学自然的 DPP-4 抑制剂.表面的等离子体共振.

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