基于网络药理学,分子对接和分子动力学模拟,探索Shaoyao Gancao的三神经疼痛分子机制
Xiaofeng Liu1, Ting Xu1, Wenjuan Lei2
1Department of Neurology, The First People's Hospital of Jiashan, 1218 Tiyunan Road, Jiaxing, Zhejiang 314100, People's Republic of China.
ACS omega
|March 9, 2026
概括
香甘开 (SGD) 显示了通过向关键基因和减少炎症来治疗三角神经疼痛 (TN) 的潜力. 这项研究揭示了SGD.
科学领域:
- 综合医学和药理学综合医学和药理学
- 计算生物学和生物信息学
- 传统中医 (TCM) 研究的研究.
背景情况:
- 香甘草 (SGD) 用于缓解疼痛,包括三角神经疼痛 (TN),但其分子机制尚不清楚.
- 了解SGD的机制对于开发有效的TN治疗至关重要.
研究的目的:
- 用网络药理学,分子对接和分子动力学模拟来阐明SGD在治疗TN中的分子机制.
- 确定SGD对TN的治疗作用中涉及的活性成分,点和途径.
主要方法:
- 从数据库 (TCMSP,基因卡等) 中选SGD活性成分和TN目标. ) 的情况.
- 使用Cytoscape构建草药成分目标和蛋白质蛋白质相互作用网络.
- 核心基因的识别,GO/KEGG丰富分析,分子对接和分子动力学模拟.
- 在体外验证对LPS治疗的BV2细胞的抗炎作用.
主要成果:
- 确定了103个活性成分,332个TN目标和68个TN中SGD的潜在治疗目标.
- 确定了七个枢纽基因 (ESR1,JUN,TP53,STAT3,BCL2,AKT1,ESR2) 和关键通路 (例如,AGE-RAGE信号传递).
- 分子对接和动力学模拟证实了SGD组件和枢纽基因之间的结合亲缘关系,特别是与ESR2.2的shinpterocarpin.
- SGD通过降低微质中的TNF-α,IL-1β和IL-6来表现出抗炎作用.
结论:
- 由于其活性成分针对特定的分子通路和基因,SGD对TN具有潜在的治疗作用.
- 这项研究为SGD在TN治疗中的抗炎和止痛特性提供了机制基础.
- 这些发现支持从SGD的成分中获得的新型抗TN剂的开发.
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