首页|基于网络药理学和分子对接探讨益气定眩饮治疗脑梗死的作用机制

基于网络药理学和分子对接探讨益气定眩饮治疗脑梗死的作用机制

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目的 运用网络药理学和分子对接初步探讨益气定眩饮治疗脑梗死(CI)的作用机制。方法 通过TCMSP数据库,获取并筛选益气定眩饮治疗CI的潜在靶点及活性成分;利用多个数据库挖掘CI相关靶点并与益气定眩饮潜在靶点取交集,获得益气定眩饮治疗CI的核心靶点,进行蛋白质-蛋白质相互作用(PPI)网络构建,通过R语言对核心靶点进行基因本体(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析;采用分子对接技术将主要活性成分与核心靶点进行分子对接。结果 益气定眩饮含 30 种有效活性成分,8 个核心靶点作用于CI,其中涉及调控免疫反应、组织缺氧、信号转导等多条信号通路,且分子对接结果显示木犀草素与抑癌基因(TP53)及豆甾醇与胱天蛋白酶(CASP3)大分子蛋白有良好的结合性。结论 益气定眩饮治疗CI具有多靶点、多通路的特点,为后续的研究提供了研究方向提供参考。
Discussion on the mechanism of Yiqi Dingxuan Decoction in treating cerebral infarction based on network pharmacology and molecular docking
Objective To preliminarily explore the mechanism of Yiqi Dingxuan Decoction in treating cerebral infarction(CI)by using network pharmacology and molecular docking.Methods The potential targets and active components of Yiqi Dingxuan Decoction in the treatment of cerebral infarction were obtained and screened out through TCMSP database.CI-related targets were determined by using multiple databases and intersected with the potential targets of Yiqi Dingxuan Decoction,and the core targets of Yiqi Dingxuan Decoction in treating CI were obtained.The protein-protein interaction(PPI)network was constructed,and the gene ontology(GO)function enrichment analysis and the Kyoto encyclopedia of genes and genomes(KEGG)pathway enrichment analysis were carried out on the core targets through R language.Molecular docking technology was used to dock the main active components with the core targets.Results Yiqi Dingxuan Decoction contained 30 active components and 8 core targets acting on CI,which were involved in regulating immune response,tissue hypoxia,signal transduction and other signal pathways.The results of molecular docking showed that luteolin had good binding with tumor suppressor gene(TP53)and stigmasterol with caspase-3(CASP3).Conclusion Yiqi Dingxuan Decoction has the characteristics of multi targets and multi pathways in the treatment of cerebral infarction,which provides reference for the follow-up research.

Cerebral infarctionYiqi Dingxuan DecoctionNetwork pharmacologyMolecular docking

伍昌总、王思雨、张艺、张启、刘春华

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湖南中医药大学研究生院,湖南长沙 410208

湖南中医药大学第二附属医院,湖南长沙 410005

脑梗死 益气定眩饮 网络药理学 分子对接

湖南省教育厅科研项目湖南省中医药科研项目湖南省研究生科研创新项目

22A0269201947CX20220818

2024

中国医药科学
海峡两岸医药卫生交流协会 二十一世纪联合创新(北京)医药科学研究院

中国医药科学

影响因子:1.083
ISSN:2095-0616
年,卷(期):2024.14(7)
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