摘要
目的:基于网络药理学与分子对接技术探究养心生脉颗粒治疗冠状动脉粥样硬化性心脏病(简称冠心病)心绞痛的活性成分、潜在靶点及可能的作用机制。方法:查询中药系统药理学数据库与分析平台(TCMSP)、ETCM数据库,筛选养心生脉颗粒潜在的活性成分及靶点,利用Cytoscape 3.9.1构建“中药-活性成分-靶点”网络图。查询GeneCards数据库、TTD数据库、DrugBank数据库,获取冠心病心绞痛疾病相关靶点。运用Venny 2.1.0取药物与疾病靶点的交集,将结果导入STRING数据平台构建蛋白质-蛋白质相互作用网络,使用Cytoscape 3.9.1软件对其进行拓扑学分析。运用功能注释生物信息学分析平台(DAVID)对其潜在靶点进行生物功能及信号通路富集分析。通过微生信平台进行数据可视化分析,用Cytoscape 3.9.1软件构建疾病与药物的“活性成分-潜在靶点-信号通路”网络。选取度值排名居前5位的关键靶点和有效成分作为受体蛋白和配体小分子,使用AutoDockTools 1.5.6对配体和受体进行分子对接,并使用PyMOL将分子对接结果可视化。结果:共筛选养心生脉颗粒的潜在活性成分233个,得到其治疗冠心病心绞痛的作用靶点229个。拓扑学分析得到关键成分,以槲皮素、β-谷甾醇、山柰酚等为主。蛋白质-蛋白质相互作用网络中关键靶点为肿瘤坏死因子、蛋白激酶B1、白细胞介素-6(Interleukin-6,IL-6)等。基因本体论(GO)富集分析筛选出568个条目,涉及生物过程417条、细胞组分49条、分子功能102条;京都基因与基因组百科全书(KEGG)富集分析得到基因通路33条。分子对接结果显示核心成分与核心靶点的结合能均<-5 kJ/mol,表明其具有很高的结合活性。结论:养心生脉颗粒通过多成分、多靶点、多通路治疗冠心病心绞痛。本研究为进一步探讨养心生脉颗粒治疗冠心病心绞痛的疗效及作用机制提供了参考。
Objective: Based on network pharmacology and molecular docking, to explore the active ingredients, potential targets, and possible mechanism of action of the Yangxin Shengmai granules( 养心生脉颗粒) in the treatment of angina pectoris of coronary atherosclerotic heart disease. Methods: By querying the TCMSP and ETCM database, potential active ingredients and targets of the Yangxin Shengmai granules were screened. Network diagram of traditional Chinese medicine-active ingredients-target was constructed using Cytoscape 3.9.1. Targets related to angina pectoris of coronary atherosclerotic heart disease were obtained in the Gene Cards database, TTD database, and Drugbank database. Venny 2.1.0 was used to merge drug target and disease targets, and the results were imported into STRING data platform to construct a protein-protein interaction network, which was topologically analyzed by Cytoscape 3.9.1 software. DAVID database was used to enrich and analyze the biological functions and signaling pathways of its potential targets. Data visualization analysis was carried out through the Bioinformatics platform, and the active ingredient-potential target-signal pathway network of diseases and drugs was constructed by Cytoscape 3.9.1 software. The key targets and active ingredients ranked 5th in the degree value were selected as receptor proteins and ligand small molecules. Auto Dock Tools 1.5.6 was used to perform molecular docking between the ligand and receptor, and the molecular docking results were visualized by Py MOL. Results: A total of 233 potential active ingredients of the Yangxin Shengmai granules were screened, and 229 therapeutic targets for angina pectoris of coronary atherosclerotic heart disease were identified. Topological analysis obtained key components such as quercetin, β-sitosterol, kaempferol, etc. The key targets in the PPI network were TNF, AKT1, IL-6, etc. GO enrichment analysis screened 568 entries, involving 417 biological processes, 49 cell compositions, and 102 molecular functions. A total of 33 gene pathways were obtained by KEGG. The molecular docking results showed that the core components could bind well with the core target. Conclusion: The Yangxin Shengmai granules can treat angina pectoris of coronary atherosclerotic heart disease through multi-component, multi-target and multi-pathway. This study provides a reference for further exploring the curative effect and action mechanism of the Yangxin Shengmai granules in the treatment of angina pectoris of coronary atherosclerotic heart disease.
出处
《中医临床研究》
2024年第23期63-75,共13页
Clinical Journal Of Chinese Medicine
关键词
养心生脉颗粒
冠状动脉粥样硬化性心脏病心绞痛
网络药理学
分子对接技术
The Yangxin Shengmai granules
Angina pectoris of coronary atherosclerotic heart disease
Network pharmacology
Molecular docking technology
