基于网络药理学和分子对接技术探讨瓜蒌薤白桂枝汤加减防治心绞痛的作用机制

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中文摘要：目的:基于网络药理学和分子对接技术探讨瓜蒌薤白桂枝汤加减防治心绞痛(AP)的作用机制.方法:采用TCMSP数据库获取瓜蒌薤白桂枝汤加减的活性成分及靶点,并通过文献检索进行补充.采用Cytoscape软件构建药物-成分-靶点网络模型.采用DrugBank、GeneCards、OMIM、DisGeNET数据库筛选AP的关键靶点,与药物成分靶点取交集获取潜在基因作用靶点.使用软件的拓扑分析插件筛选核心成分与作用靶点.利用STRING数据库构建蛋白质-蛋白质相互作用(PPI)网络.对成分-疾病交集靶点进行基因本体(GO)功能和京都基因与基因组百科全书(KEGG)通路富集分析.基于Autodock软件将核心成分与核心靶点进行分子对接验证.结果:共筛选到300个活性成分靶点,获取疾病靶点1216个,取交集获得潜在基因作用靶点124个,筛选出核心靶点30个,对应100个核心药物成分,发挥作用的核心成分为槲皮素、山柰酚等,核心靶点为肿瘤细胞坏死因子(TNF)、白细胞介素-6(IL-6)、丝氨酸/苏氨酸蛋白激酶1(Akt1)、前列腺素G/H合酶2(PTGS2)等.富集分析推测瓜蒌薤白桂枝汤加减主要经过癌症调节、脂质与动脉粥样硬化通路、流体剪切应力与动脉粥样硬化信号通路等20条相关通路发挥作用.分子对接结果显示瓜蒌薤白桂枝汤加减中槲皮素、山柰酚与TNF、Akt1结合性较好.结论:瓜蒌薤白桂枝汤加减可能通过核心成分槲皮素与山柰酚、核心靶点TNF、Akt1,经由脂质与动脉粥样硬化信号通路、流体剪切应力与动脉粥样硬化信号通路发挥防治AP的作用.

外文标题：Mechanism of action of modified Gualou Xiebai Guizhi decoction in prevention and treatment of angina pectoris:A study based on network pharmacology and molecular docking

外文摘要：Objective:To investigate the mechanism of action of modified Gualou Xiebai Guizhi decoction in the prevention and treatment of angina pectoris(AP)based on network pharmacology and molecular docking.Methods:TCMSP database was used to obtain the active components and targets of modified Gualou Xiebai Guizhi decoction,and a literature review was performed for supplementation.Cytoscape software was used to construct a drug-component-tar-get network model.The DrugBank,GeneCards,OMIM,and DisGeNET databases were used to obtain the key targets of AP,which were intersected with the targets of drug components to obtain the potential action targets.The topology anal-ysis was performed to obtain the core components and action targets.STRING database was used to construct a protein-protein interaction network.The gene ontology functional enrichment analysis and the Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis were performed for the component-disease intersecting targets.Autodock soft-ware was used to perform molecular docking validation between the core components and the core targets.Results:A to-tal of 300 targets were obtained for active components,and 1216 targets were obtained for the disease.The two groups of targets were intersected to obtain 124 potential action targets,and finally 30 core targets were obtained,corresponding to 100 core drug components.The core components exerting a certain effect included quercetin and kaempferol,and the core targets included TNF,IL-6,Aktl,and PTGS2.Enrichment analyses predicted that modified Gualou Xiebai Guizhi decoction exerted an effect mainly through 20 pathways,including the cancer regulation pathway,the lipid and athero-sclerosis pathway,and the fluid shear stress and atherosclerosis pathway.Molecular docking showed that quercetin and kaempferol in modified Gualou Xiebai Guizhi decoction had good binding activities to TNF and Aktl.Conclusion:Modi-fied Gualou Xiebai Guizhi decoction exerts a preventive and therapeutic effect on AP through the core components of quercetin and kaempferol,the core targets of TNF and Aktl,and the pathways including the lipid and atherosclerosis pathway,and the fluid shear stress and atherosclerosis pathway.

外文关键词：

angina pectorismodified Gualou Xiebai Guizhi decoctionnetwork pharmacologymolecular doc-king

作者：

郑红波、陈聪

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作者单位：

湖南中医药大学第二附属医院,湖南长沙,410005

湖南中医药大学,湖南长沙,410208

关键词：

心绞痛瓜蒌薤白桂枝汤加减网络药理学分子对接

基金：

国家自然科学基金项目湖南省自然科学基金项目湖南省教育厅科学研究项目湖南省中医药科研计划项目湖南省中医药科研计划项目湖南省卫生健康委科研计划项目湖南中医药大学科研基金重点项目湖南中医药大学研究生创新课题

项目编号：

817040652023JJ3045522A0274A2023030B20230222022020847422021XJJJ0032022CX60

出版年：

2024

DOI：

10.16808/j.cnki.issn1003-7705.2024.04.038

湖南中医杂志

湖南省中医药研究院

湖南中医杂志

影响因子：0.484

ISSN：1003-7705

年,卷(期)：2024.40(4)

参考文献量23