基于网络药理学和分子对接探讨桂枝茯苓丸治疗慢性心力衰竭的作用机制

Based on Network Pharmacology and Molecular Docking, the Mechanism of Action of Guizhi Fuling Pill in the Treatment of Chronic Heart Failure Being Explored

摘要: 目的：运用网络药理学和分子对接技术探究桂枝茯苓丸治疗慢性心力衰竭的作用机制。方法：通过TCMSP数据库筛选桂枝茯苓丸的活性成分及靶点；使用GeneCards、OMIM、PharmGKB、TTD及DrugBank数据库获取慢性心力衰竭相关靶点；采用Cytoscape3.8.0软件绘制“药物–疾病–成分–靶点”网络；通过STRING数据库构建蛋白互作网络关系，并使用Cytoscape及R软件筛选核心靶点；利用R软件进行GO和KEGG富集分析；运用AutoDock Vina软件进行分子对接。结果：桂枝茯苓丸治疗慢性心力衰竭的核心化学成分为槲皮素、山柰酚、黄芩素等；核心靶点为AKT1、TP53、MYC、MAPK1等；主要通路为脂质和动脉粥样硬化、流体剪切应力和动脉粥样硬化、AGE-RAGE、IL-17、TNF、HIF-1、NF-κB信号通路等；分子对接显示核心活性成分与核心靶点之间结合稳定。结论：桂枝茯苓丸通过多成分、多靶点、多通路治疗慢性心力衰竭。

Abstract: Objective: To explore the mechanism of action of Guizhi Fuling Pill in the treatment of chronic heart failure by using network pharmacology and molecular docking technology. Methods: The active ingredients and targets of Guizhi Fuling Pill were screened through the TCMSP database. GeneCards, OMIM, PharmGKB, TTD and DrugBank databases were used to obtain targets related to chronic heart failure. Cytoscape 3.8.0 software was used to draw the “drug-disease-component-target” network. The protein-protein interaction network was constructed through the STRING database, and the core targets were screened by Cytoscape and R software. R software was used for GO and KEGG enrichment analysis; molecular docking was performed using AutoDock Vina software. Results: The core chemical components of Guizhi Fuling Pill in the treatment of chronic heart failure were quercetin, kaempferol, baicalein, etc. The core targets are AKT1, TP53, MYC, MAPK1, etc.; the main pathways are lipid and atherosclerosis, fluid shear stress and atherosclerosis, AGE-RAGE, IL-17, TNF, HIF-1, NF-κB signaling pathway, etc. Molecular docking shows stable binding between the core active ingredient and the core target. Conclusion: Guizhi Fuling Pill is used to treat chronic heart failure through multi-component, multi-target and multi-pathway.