国际医药卫生导报2025，Vol.31Issue(7)：1140-1148,9.DOI:10.3760/cma.j.cn441417-20240106-07019
基于网络药理学和分子对接技术探讨心可舒治疗冠心病的作用机制
Mechanism of Xinkeshu in treatment of coronary heart disease based on network pharmacology and molecular docking technology
摘要
Abstract
Objective To investigate the mechanism of Xinkeshu in the treatment of coronary heart disease(CHD)based on network pharmacology and molecular docking technology.Methods The active components and targets of Xinkeshu were obtained through the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform(TCMSP)and HERB databases.The OMIM and GeneCards databases were used to acquire targets related to CHD.Time:Unlimited-December 2024.The common targets of drugs and diseases were obtained by drawing Venn diagram.The common targets were imported into the STRING database for protein interrelationship analysis.The Cytoscape 3.10.2 was applied to construct the protein-protein interaction(PPI)network and the"Chinese medicine-active component-target"network.The Gene Ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analysis were performed via the DAVID database.The key active components and core targets screened from the network data were validated using AutoDock Tools for molecular docking.Results Through the screening process,77 main active components and 378 targets were identified for Xinkeshu,with 194 common targets shared between Xinkeshu and CHD.Following molecular docking validation,the core targets determined were interleukin-6(IL-6),serine/threonine protein kinase B(AKT1),tumor necrosis factor(TNF),tumor protein p53(TP53),cysteine aspartate protease 3(CASP3),and epidermal growth factor receptor(EGFR).The key active components included β-sitosterol,luteolin,formononetin,Stigmasterol,1,2,5,6-tetrahydrotanshinone,and DFV.GO and KEGG enrichment analysis suggested that the core targets were primarily enriched in pathways regulating lipid metabolism and atherosclerosis,AGE/RAGE signaling pathway,PI3K-AKT signaling pathway,fluid shear stress,and insulin resistance.These pathways were involved in biological processes such as response to external stimuli,positive regulation of cell migration,phosphorylation,negative regulation of apoptotic process,and positive regulation of the ERK1 and ERK2 cascade.Conclusion The main active components of Xinkeshu may treat CHD by regulating core targets such as IL-6,AKT1,TNF,and multiple pathways including lipid metabolism and atherosclerosis,the AGE/RAGE signaling pathway,and the PI3K-Akt signaling pathway.These effects are likely achieved through anti-inflammatory actions,regulation of cell proliferation,and apoptosis.关键词
冠心病/心可舒/网络药理学/分子对接/作用机制Key words
Coronary heart disease/Xinkeshu/Network pharmacology/Molecular docking/Action mechanism引用本文复制引用
史汉金,马惠旋,王远平..基于网络药理学和分子对接技术探讨心可舒治疗冠心病的作用机制[J].国际医药卫生导报,2025,31(7):1140-1148,9.基金项目
国家自然青年科学基金(82405259) National Natural Science Foundation of China(82405259) （82405259）
