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综合分子模拟通过网络药理学,分子动力学和药模拟揭示了缺血性中风中的NeuroAid II机制

Doni Dermawan¹, Stefeny Theresia Simatupang¹, Nadia Nadia¹

¹Dexa Omic Sciences (Dexomics), PT Dexa Medica, South Tangerang, Banten, 15224, Indonesia.

Scientific reports

|January 24, 2026

概括

通过向MMP2和SRC蛋白质,NeuroAid II显示出对缺血性中风恢复的希望. 计算分析确定了像DCP-胆固醇这样具有强大的结合亲缘关系的特定化合物,提供了新的治疗见解.

科学领域:

计算生物学计算生物学
药理学药理学是指药理学的学科.
神经科学是一个神经科学.

背景情况:

缺血性中风带来了重大的治疗挑战,有效治疗方法有限.
一种草药NeuroAid II (MLC901) 在中风后的康复中表现出潜力,但其潜在的分子机制需要阐明.

研究的目的:

通过综合计算方法研究NeuroAid II的神经保护机制.
确定NeuroAid II在缺血性中风中的治疗作用的关键分子标和活性化合物.

主要方法:

使用了网络药理学,分子对接,分子动力学 (MD) 模拟,MM/PBSA自由能量计算和药模拟.
选了活性化合物,并通过目标预测和蛋白质-蛋白质相互作用分析确定了潜在的药物标.
评估了具有确定目标 (MMP2,SRC) 的顶级化合物的结合 afinities 和相互作用.

主要成果:

网络分析指出,MMP2和SRC是NeuroAid II的关键目标.
贝卡林,DCP-胆固醇和DMCG与MMP2和SRC表现出稳定的相互作用.
DCP-胆固醇表现出对MMP2和SRC的结合亲和力最高,超过了标准抑制剂.
药科模拟揭示了保护的结合和对结合至关重要的疏水性相互作用.

结论:

这项研究为NeuroAid II的多目标神经保护作用提供了新的分子洞察力.
在NeuroAid II中的特定化合物,特别是DCP-胆固醇,显示出开发新的缺血性中风疗法的化合物的潜力.

关键词:

缺血性中风是因为缺血性中风.分子对接是分子对接.分子动力学分子动力学网络药理学网络药理学神经辅助二号 (NeuroAid II) 是一种神经辅助工具.制药类型的建模.

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