基于网络药理学及分子对接技术探讨淫羊藿治疗心力衰竭的作用机制  

Mechanism of Epimedium Treatment for Heart Failure Based on Network Pharmacology and Molecular Docking Technology

作　　者：贾亮亮 胡月琴[1] Jia Liangliang;Hu Yueqin(Department of Pharmacy,Yichang Central People's Hospital,The First College of Clinical Medical Science,China Three Gorges University&Institute of Pharmaceutical Preparations,China Three Gorges University,Yichang 443003,China)

机构地区：[1]三峡大学第一临床医学院[宜昌市中心人民医院]药学部&三峡大学药物制剂研究所,湖北宜昌443003

出　　处：《巴楚医学》2024年第2期69-75,共7页Bachu Medical Journal

基　　金：湖北省卫健委科研项目(No:WJ2023M153);宜昌市医疗卫生研究项目(No:A21-2-021)。

摘　　要：目的:通过网络药理学及分子对接技术探讨淫羊藿治疗心力衰竭(HF)的作用机制。方法:通过中药系统药理学数据库与分析平台(TCMSP)筛选淫羊藿的有效活性成分,通过GeneCards数据库筛选HF的潜在治疗靶点,采用Cytoscape软件构建淫羊藿治疗HF的“药物-有效成分-靶点-疾病”网络,利用String和Metascape数据库进行蛋白互作分析以及靶点富集分析。依据AutoDock软件将关键活性成分与核心靶点进行分子对接。结果:获得淫羊藿治疗HF的潜在有效活性成分23个,潜在作用靶点70个。网络分析结果显示,淫羊藿可能通过缺氧诱导因子-1(HIF-1)、T细胞受体、p53、Ca^(2+)及PPAR信号通路参与炎症反应、创伤反应、活性氧代谢过程、细胞迁移正调控、细胞运动正调控等方面生物学过程。分子对接预测提示,淫羊藿主要活性成分有6种,结合能从低到高依次为8-(3-甲基丁-2-烯基)-2-苯基色酮、木犀草素、山奈酚、槲皮素、脱水淫羊藿素、8-异戊烯基黄酮,这些活性成分与PTGS2核心靶点稳定结合,从而发挥治疗HF的作用。结论:淫羊藿通过多成分、多靶点、多通路治疗HF。Objective:To explore the mechanism of epimedium in treating heart failure(HF)through network pharmacology and molecular docking technology.Methods:The effective active components of epimedium were screened through the traditional Chinese medicine systems pharmacology(TCMSP)database,and the potential therapeutic targets of HF were screened through the GeneCards database.Cytoscape software was used to construct a“drug-active ingredient-target-disease”network for the treatment of HF with epimedium.Protein interaction analysis and target enrichment analysis were performed using the String and Metascape databases.Molecular docking of key active components with core targets was performed using AutoDock software.Results:A total of 23 potentially effective active components and 70 potential targets for epimedium in the treatment of HF were obtained.Network analysis showed that epimedium may participate in biological processes such as inflammatory response,wound response,reactive oxygen metabolism,positive regulation of cell migration,and positive regulation of cell movement through hypoxia-inducible factor-1(HIF-1),T-cell receptor,p53,Ca^(2+)and PPAR signaling pathway.Molecular docking prediction suggested that there were six main active ingredients in epimedium,with binding energy ranging from low to high as 8-(3-methylbut-2-enyl)-2-phenylchromone,luteolin,kaempferol,quercetin,anhydroicaritin and 8-isopentenylflavone.These active ingredients stably bound to the PTGS2 core target,thereby exerting a therapeutic effect on HF.Conclusion:This study preliminarily explored the treatment of HF by epimedium through multi-component,multi-target,and multi-pathway.

关 键 词：网络药理学 分子对接 淫羊藿 心力衰竭 

分 类 号：R541.6[医药卫生—心血管疾病]