基于网络药理学,分子对接和分子动力学模拟,探索Jiaotai Pill在治疗失眠和勃起功能障碍方面的机制
Liming Liu1, Bao Zhang2, Xiaoyang Li1
1Department of Andrology, Xi'an Hospital of Traditional Chinese Medicine, Xi'an, P.R. China.
Medicine
|February 3, 2026
概括
贾奥泰药可以通过准多个途径和组件来治疗失眠和勃起功能障碍 (ED). 这项研究使用了网络药理学和模拟来揭示其对伴随性疾病的治疗机制.
科学领域:
- 综合医学是一个整体的医学.
- 计算药理学是一种计算药理学.
- 传统中国医学 (TCM) 是一种
背景情况:
- 失眠和勃起功能障碍 (ED) 分享双向关系,创造了一个具有挑战性的共同疾病.
- 现有的单一疾病治疗对失眠和勃起障碍的联合治疗效果有限.
- 贾奥泰药,一种TCM配方,对这两种情况都很有前途,但其机制尚不清楚.
研究的目的:
- 阐明Jiaotai Pill在治疗并发性失眠和ED时的多组分,多目标和多途径机制.
- 确定Jiaotai Pill的核心活性成分和目标,与这两种情况相关.
- 用分子对接和动力学模拟来验证关键相互作用.
主要方法:
- 网络药理学以确定失眠和ED的活性成分和重叠目标.
- 构建和分析蛋白质-蛋白质相互作用和化合物-点网络.
- 基因本体学和KEGG通路丰富分析.
- 分子对接和分子动力学 (MD) 模拟用于验证.
主要成果:
- 确定了21个活性成分和123个重叠的目标,用于治疗失眠和勃起障碍.
- 核心目标包括AKT1,INS,IL-6,TNF和TP53.
- 确定的主要途径是TNF,IL-17和PI3K/Akt信号传递.
- 分子对接和MD模拟证实了奎尔塞丁与AKT1.1的稳定结合.
结论:
- 贾奥泰药丸通过多方面的方法显示了对伴随性失眠和ED的治疗潜力.
- 这项研究为Jiaotai Pill在治疗这些相互关联的疾病中的有效性提供了机制基础.
- 这项研究强调了集成计算方法在理解复杂的TCM公式方面的力量.
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