葛根芩连汤异病同治牙周炎与溃疡性结肠炎的网络药理学及分子对接研究

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中文摘要：目的:运用网络药理学及分子对接技术探讨葛根芩连汤异病同治牙周炎和溃疡性结肠炎的作用机制.方法:通过TCMSP数据库挖掘葛根芩连汤化学成分及作用靶点;利用GeneCards、DisGeNET、OMIM数据库获取两种疾病靶点,对上述预测所得活性成分作用靶点及疾病相关靶点利用微生信绘图工具绘制Venn图取交集,获得药物与疾病共同作用靶点;基于Cytoscape 3.9.1软件构建药物-成分-靶点网络,利用STRING数据库分析共有靶点,建立蛋白互作网络(PPI)并进行可视化分析,在DAVID数据库对共有靶点进行基因本体(GO)功能和京都基因与基因组百科全书(KEGG)通路富集分析;利用AutoDock Tools软件对药物核心成分及关键靶点进行分子对接.结果:葛根芩连汤通过槲皮素、β-谷甾醇等核心成分作用于肿瘤坏死因子(TNF)、丝氨酸/苏氨酸蛋白激酶1(AKT1)、白细胞介素-6(IL-6)、白细胞介素-1β(IL-1β)、血管内皮生长因子A(VEGFA)等关键靶点,发挥抗氧化应激、抗细胞凋亡、调节糖脂代谢作用,涉及晚期糖基化终产物及其受体(AGE-RAGE)信号通路、癌症通路等;分子对接结果显示药物核心成分与关键靶点有良好的对接活性.结论:葛根芩连汤通过多靶点、多途径异病同治牙周炎和溃疡性结肠炎.

外文标题：Mechanism of action of Gegen Qinlian decoction as homotherapy for heteropathy in treatment of Aperiodontitis and ulcerative colitis:study based on network pharmacology and molecular docking

外文摘要：Objective:To investigate the mechanism of action of Gegen Qinlian decoction as homotherapy for heteropathy in the treatment of periodontitis and ulcerative colitis based on network pharmacology and molecular docking.Methods:TCMSP database was used to obtain the chemical components of Gegen Qinlian decoction and their corresponding action targets,and GeneCards,DisGeNET,and OMIM databases were used to obtain the targets of the two diseases.Bioinformatics plotting tool was used to plot the Venn diagram to obtain the intersecting targets of the action targets of the active components and the targets of the two diseases,so as to obtain the common action targets of the drug and the diseases.Cytoscape 3.9.1 was used to construct a drug-component-target network,and STRING database was used to analyze the common targets.A protein-protein interaction network was constructed,and a visual analysis was performed.DAVID database was used to perform gene ontology functional enrichment anal-ysis and Kyoto Encyclopedia of Genes and Genomes pathway enrichment analysis of the common targets.AutoDock Tools was used to perform molecular docking between the core components of the drug and the key targets.Results:Through the core components including quercetin and beta-sitosterol,Gegen Qinlian decoction exerted anti-oxida-tive stress and anti-cell apoptosis effects and participated in the regulation of glucose and lipid metabolism by acting on the key targets such as TNF,AKT1,IL-6,IL-1β,and VEGFA,involving the pathways such as the AGE-RAGE signaling pathway and the cancer pathway.Molecular docking showed good binding activity between the core compo-nents of the drug and the key targets.Conclusion:Gegen Qinlian decoction,as homotherapy for heteropathy,exerts a therapeutic effect on periodontitis and ulcerative colitis through multiple targets and pathways.

外文关键词：

periodontitisulcerative colitisGegen Qinlian decoctionmechanism of actionnetwork phar-macologymolecular docking

作者：

周伊婷、马祥铭、胡珏

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作者单位：

湖南中医药大学,湖南长沙,410208

关键词：

牙周炎溃疡性结肠炎葛根芩连汤作用机制网络药理学分子对接

基金：

湖南省教育厅科研项目湖南中医药大学科研项目湖南中医药大学中西医结合一流学科开放基金湖南中医药大学大学生创新创业训练计划立项项目湖南中医药大学一级学科基础医学建设项目(十三五)

项目编号：

21B03602021XJJJ0192020ZXYJH1316406

出版年：

2024

DOI：

10.16808/j.cnki.issn1003-7705.2024.03.036

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(3)

参考文献量41