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基于网络药理学和分子对接分析黄芪-当归治疗高血压病潜在机制
Analysis the Mechanism of Astragali Radix-Angelicae Sinensis Radix for the Treatment of Hypertension Based on Network Pharmacology and Molecular Docking
【摘要】 目的 基于网络药理学和分子对接探讨黄芪-当归药对治疗高血压的作用机制。方法 采用TCMSP数据库筛选黄芪、当归活性成分,SwissTargetPrediction数据库获取对应靶点,通过GeneCards、DrugBank及DisGeNET数据库获取高血压病相关靶点,并与黄芪-当归作用靶点取交集,得到其治疗高血压病潜在靶点。将交集靶点利用STRING数据库构建蛋白相互作用(PPI)网络,通过DAVID6.8数据库对靶点进行GO及KEGG富集分析。使用AutoDock4.2.6软件将主要活性成分与核心靶点进行分子对接验证。结果 得到黄芪-当归药对活性成分29个,活性成分与高血压病交集靶点189个,GO富集分析得到生物过程285个、细胞组分36个、分子功能65个,KEGG富集分析得到100条通路。分子对接结果显示,11个主要活性成分与5个核心靶点(VEGFA、MAPK1、PIK3CA、SRC、AKT1)均具有较好的亲和力。结论 黄芪-当归主要活性成分熊竹素、山柰酚、槲皮素、异鼠李素、阿魏酸等可能通过HIF-1信号通路、PI3K-Akt信号通路、黏着斑、cAMP等信号通路,作用于VEGFA、MAPK1、PIK3CA、SRC、AKT1等靶点治疗高血压。
【Abstract】 Objective To explore the mechanism of Astragali Radix-Angelicae Sinensis Radix in the treatment of hypertension based on network pharmacology. Methods TCMSP was used to screen the active components of Astragali Radix and Angelicae Sinensis Radix, and SwissTargetPrediction database was used to catch the relevant targets. The related targets of hypertension were obtained by GeneCards, DrugBank and DisGeNET databases, then intersected with the action targets of Astragali Radix-Angelicae Sinensis Radix to get the potential targets for the treatment of hypertension. Those above targets were put into the STRING database to predict PPI network, and then GO and KEGG enrichment analysis were carried out with DAVID 6.8 database to reveal the potential action pathway of Astragali Radix-Angelicae Sinensis Radix in the treatment of hypertension. Finally, AutoDock 4.2.6 software was used to verify the molecular docking between the main active components and the core targets. Results A total of 29active components and 189 intersection targets of active components and hypertension in Astragali Radix and Angelicae Sinensis Radix were obtained. 285 items related to biological process, 36 cell components and 65molecular functions were obtained by GO enrichment analysis. KEGG enrichment analysis obtained 100 action pathways. The results of molecular docking showed that the 11 main active components had good affinity with the first five core targets(VEGFA, MAPK1, PIK3CA, SRC, AKT1). Conclusion The main active components of Astragali Radix-Angelicae Sinensis Radix, jaranol, kaempferol, quercetin, isorhamnetin, and ferulic acid may act on VEGFA, MAPK1, PIK3CA, SRC, AKT1 and other targets to treat hypertension through HIF-1 signaling pathway,PI3K-Akt signaling pathway, adhesion plaque, cAMP and other signaling pathways.
【Key words】 Astragali Radix; Angelicae Sinensis Radix; hypertension; network pharmacology; molecular docking; mechanism;
- 【文献出处】 中国中医药图书情报杂志 ,Chinese Journal of Library and Information Science for Traditional Chinese Medicine , 编辑部邮箱 ,2023年05期
- 【分类号】R285
- 【下载频次】87