基于网络药理学和分子对接技术探讨芪参六味方治疗心肌纤维化的作用机制-《西部中医药》

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Title:: Based on Network Pharmacology and Molecular Docking: Treatment of Myocardial Fibrosis with Qishen Six-flavor Prescription

作者:: 余林波¹, 周鹍², 林谦³, 徐江林¹, 肖华丽¹, 黄丽君¹, 惠嫣然¹; 1.北京中医药大学，北京 100029
2.北京中医药大学东方医院，北京 100078
3.北京中医药大学东直门医院，北京 100700

Author(s):: YU Linbo¹, ZHOU Kun², LIN Qian³, XU Jianglin¹, XIAO Huali¹, HUANG Lijun¹, HUI Yanran¹; 1.Beijing University of Chinese Medicine, Beijing 100029, China
2.Dongfang Hospital of Beijing University of Chinese Medicine, Beijing 100078, China
3.Dongzhimen Hospital of Beijing University of Chinese Medicine, Beijing 100700, China

关键词:: 心肌纤维化; 芪参六味方; 网络药理学; 分子对接

Keywords:: myocardial fibrosis; six-flavor prescription; network pharmacology; molecular docking

分类号:: R256.2

DOI:: 10.12174/j.issn.2096-9600.2025.08.11

文献标志码:: A

摘要:: 目的基于网络药理学和分子对接技术探讨芪参六味方治疗心肌纤维化的作用机制。方法通过中药系统药理学数据库和分析平台（traditional Chinese medicine systems pharmacology database and analysis platform，TCMSP）获取芪参六味方活性成分及对应靶点，通过GeneCards和OMIM数据库获取心肌纤维化相关靶点，对药物活性成分靶点和疾病靶点取交集，获取交集靶点。借助Cytoscape软件构建“药物-活性成分-靶点”网络，利用STRING数据库进行PPI网络构建并使用Cytoscape软件进行相关拓扑学分析，利用DAVID数据库进行基因本体论（gene ontology，GO）和京都基因与基因组百科全书（Kyoto encyclopedia of genes and genomes，KEGG）富集分析；使用AutoDockTools软件进行分子对接验证，使用PymoL软件对分子对接结果进行可视化输出。结果得到芪参六味方活性成分147个，活性成分对应靶点223个，疾病相关靶点3322个，药物与疾病交集靶点174个。GO富集分析得到861个条目，其中生物过程656个，细胞组分71个，分子功能134个；KEGG富集分析得到125个条目，主要为肿瘤坏死因子（tumor necrosis factor，TNF）信号通路、低氧诱导因子1（hypoxia-inducible factor-1，HIF-1）信号通路、核苷酸结合寡聚化结构域样受体（nucleotide-binding oligomerization domain，NOD）信号通路、TOLL样受体信号通路等。分子对接显示主要有效成分与核心靶点结合稳定。结论芪参六味方通过多成分、多靶点、多途径治疗心肌纤维化，槲皮素、木犀草素、山柰酚、丹参酮Ⅱα、β-谷甾醇是其主要活性成分，潜在作用机制可能与调节免疫反应、减轻炎症反应、减少氧化应激等相关，其作用靶点可能受AKT1、白细胞介素6、TNF等基因调节。

Abstract:: ObjectiveTo discuss the mechanism of treating myocardial fibrosis with Qishen six-flavor prescription based on network pharmacology and molecular docking. MethodsThe active ingredients and the corresponding targets of the prescription were obtained via TCMSP, myocardial fibrosis-related targets were gained from Genecards and OMIM database, to get the intersected targets after extracting the intersection of the targets of herbal active ingredients and disease-related targets. The network of "medicine-active ingredients-targets" was constructed via Cytoscape software, STRING database was utilized to conduct PPI network construction, and Cytoscape software was applied to perform the topological analysis, GO and KEGG enrichment analysis was carried out using DAVID database, AutoDockTools was applied to perform the validation of molecular docking, visualization output of molecular docking results was launched using PymoL. ResultsThe study has gained 147 active ingredients of the prescription, 223 targets corresponding to the active ingredients, 3322 disease-related targets and 174 intersected targets of disease and medicine. GO enrichment analysis yielded 861 entries, among them, there were 656 biological processes, 71 cellular components and 134 molecular functions; KEGG enrichment analysis yielded 125 entries, mainly including TNF signaling pathway, HIF-1 signaling pathway, NOD signaling pathway and TOLL like receptor (TLR) signaling pathway. Molecular docking displayed that the main active ingredients were stable in combination with the core targets. ConclusionQishen six-flavor prescription could treat myocardial fibrosis via many ingredients, targets and pathways, quercetin, luteolin, kaempferol, salvianolic acid IIα and β -sitosterin are the main active ingredients, and its potential mechanism might be related to regulating immunological reaction, relieving inflammatory reaction and reducing oxidative stress, its targets may be adjusted by the genes such as AKT1, IL-6 and TNF.

《西部中医药》[ISSN:2096-9600/CN:62-1204/R]

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