基于网络药理学与分子对接技术探讨黄芪三七胶囊治疗冠心病的作用机制

摘要/Abstract

摘要： 目的利用网络药理学与分子对接方法探讨黄芪三七胶囊治疗冠状动脉粥样硬化性心脏病（简称冠心病）的作用机制。方法通过TCMSP数据库筛选药物活性成分及靶点,采用数据库平台（GeneCards、DrugBank）获取冠心病靶点。应用Venny 2.1.0获取交集靶点,Metascape数据库进行富集分析。运用CB-DOCK2进行分子对接验证。结果筛选到黄芪三七胶囊活性成分29个,交集靶点91个;KEGG通路选取前5名,分子对接分子对接稳定。结论黄芪三七胶囊核心成分槲皮素、山奈酚、β-谷甾醇、芒柄花素、异鼠李素,作用在TNF、AKT1、IL-6、IL-1β、PTGS2核心靶点,调控AGE-RAGE、流体剪切应力和动脉粥样硬化、脂质与动脉粥样硬化、IL-17、TNF信号通路来治疗冠心病,分子对接显示均<-5 cal/mol。

关键词: 黄芪三七胶囊, 冠心病, 网络药理学, 分子对接, 作用机制

Abstract: Objective To explore the mechanism of action of Astragalus panax ginseng capsule in the treatment of coronary atherosclerotic heart disease (coronary heart disease) using network pharmacology and molecular docking methods. Methods The active ingredients and targets of the drug were screened by TCMSP database. Database platforms (GeneCards, DrugBank) were used to obtain coronary heart disease targets. The intersecting targets were obtained by applying venny2.1.0, and the metascape database was used for enrichment analysis. CB-DOCK2 was applied for molecular docking validation. Results Twenty-nine active ingredients of Astragalus panax ginseng capsule and 91 intersecting targets were screened; the KEGG pathway was selected as the top 5, and the molecular docking molecular docking was stabilized. Conclusion Astragalus panax ginseng capsule core ingredients quercetin, kaempferol, β-sitosterol, mangosteen, isorhamnetin, act on the core targets of TNF, AKT1, IL-6, IL-1β, PTGS2, and modulate AGE-RAGE, fluid shear stress and atherosclerosis, lipids and atherosclerosis, IL-17, and TNF signaling pathway for the treatment of coronary artery disease, and molecular docking showed that all <-5 cal/mol.

Key words: astragalus notoginseng capsule, coronary heart disease, network pharmacology, molecular docking, mechanism of action

中图分类号:

R285

吕锦泰, 程丽荣. 基于网络药理学与分子对接技术探讨黄芪三七胶囊治疗冠心病的作用机制[J]. 中华养生保健, 2024, 42(23): 7-13.

LYU Jin-tai, CHENG Li-rong. Exploring the Mechanism of Action of Astragalus Notoginseng Capsule in the Treatment of Coronary Heart Disease Based on Network Pharmacology and Molecular Docking Technology[J]. ZHONGHUA YANGSHENG BAOJIAN, 2024, 42(23): 7-13.

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