摘要
目的:从“少阳主枢”理论出发,通过网络药理学和分子对接技术探讨小柴胡汤治疗偏头痛的作用机制。方法:通过(traditional Chinese medicine systems pharmacology database and analysis platform,TCMSP)数据库获取小柴胡汤有效药物成分及相关靶点;利用在线人类孟德尔遗传数据库(online mendelian inheritance in man,OMIM)、人类基因数据库(the human gene database,GeneCards)获取偏头痛疾病的相关靶点;绘制韦恩图得到小柴胡汤治疗偏头痛的潜在作用靶点;采用STRING数据库、Cytoscape 3.9.1软件构建“药物-成分-疾病-靶点”网络、蛋白-蛋白互作(protein-protein interactions,PPI)网络;使用核心靶基因导入基因功能注释数据库(the database for annotation visualization and integrated discovery,DAVID)对潜在作用靶点进行基因本体论(gene ontology,GO)和京都基因与基因组百科全书(kyoto encyclopedia of genes and genomes,KEGG)富集分析;运用Autodock软件进行分子对接并用Py-Mol软件进行绘图展示。结果:共获得小柴胡汤有效药物成分214个;小柴胡汤治疗偏头痛的潜在作用靶点148个;使用Cytoscape 3.9.1拓扑分析得到槲皮素、豆甾醇、β-谷甾醇等10个关键成分,PPI网络得到TNF、JUN、AKT1等5个核心靶点;GO功能富集分析得到条目810条,包括生物过程604条,细胞组分73条,分子功能133条;KEGG通路富集分析得到172条信号通路,主要包括脂质与动脉粥样硬化、IL-17、TNF等信号通路;分子对接结果显示关键成分与核心靶点有较好的结合能力。结论:小柴胡汤通过调节IL-17、TNF等信号通路,作用于TNF、JUN、AKT1等核心靶点,以调节大脑炎症反应为核心,对偏头痛发挥治疗作用。
Objective:To discuss the mechanism of Xiaochaihu decoction in the treatment of migraine using network pharmacology and molecular docking on the foundation of"Shaoyang governing the pivot".Methods:Active ingredients and the relevant targets of Xiaochaihu decoction were gained from TCMSP;the targets related to migraine were identified using OMIM and GeneCards;the potential therapeutic targets of Xiaochaihu decoction in migraine treatment were obtained by drawing a Venn diagram;STRING database and Cytoscape 3.9.1 were applied to construct"medicine-ingredient-disease-targets"network,and protein-protein interactions network;GO and KEGG enrichment analysis of the potential targets were performed after importing core target genes into DAVID;Autodock was used to conduct molecular docking,and PyMol was used for graphical visualization.Results:A total of 214 active ingredients of the decoction were identified,and 148 potential targets of Xiaochaihu decoction in migraine treatment;topological analysis using Cytoscape 3.9.1 identified ten key components,including quercetin,stigmasterol,and β-sitosterol,PPI network uncovered five core targets such as TNF,JUN and AKT1;GO functional enrichment analysis yielded 810 entries,including 604 biological processed,73 cellular components,and 133 molecular function;KEGG functional enrichment analysis revealed 172 signaling pathways,mainly covering lipid and atherosclerosis,IL-17 and TNF signaling pathways,etc;molecular docking results showed that the key ingredients and core targets had better binding ability.Conclusion:Xiaochaihu decoction exerts therapeutic effects for migraine by acting on the core targets including TNF,JUN and AKT1 via the regulation of IL-17 and TNF signaling pathways with adjusting brain inflammatory response as the core.
作者
陈琛
任毅
杨杨
袁海宁
王娣
陈沛
郭雨萌
邹忆怀
CHEN Chen;REN Yi;YANG Yang;YUAN Haining;WANG Di;CHEN Pei;GUO Yumeng;ZOU Yihuai(Beijing Anding Hospital Capital Medical University,Beijing 100088,China;Dongzhimen Hospital of Beijing University of Chinese Medicine,Beijing 100700,China)
出处
《西部中医药》
2026年第2期49-55,共7页
Western Journal of Traditional Chinese Medicine
基金
国家自然科学基金面上项目(81873257)
北京市高校青年英才计划项目(YETP0823)
北京中医药大学自主课题青年教师项目(2017-JYB-JS072)。
关键词
偏头痛
少阳主枢
网络药理学
分子对接
作用机制
migraine
Shaoyang governing the pivot
network pharmacology
molecular docking
mechanism
