网络药理学联合GEO数据挖掘与分子对接探究桔梗-鱼腥草治疗非小细胞肺癌的作用机制
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R734.2

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深圳市科技计划项目(JCYJ20210324131204012)


Network Pharmacology Combined with GEO Data Mining and Molecular Docking to Explore the Mechanism of Action of Platycodonis Radix and Houttuyniae Herba in the Treatment of Non-Small Cell Lung Cancer
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    摘要:

    目的:通过网络药理学联合 GEO 数据挖掘以及分子对接技术探究桔梗-鱼腥草药对治疗非小细胞 肺癌(NSCLC)的作用机制。方法:在中药系统药理学数据库与分析平台(TCMSP)数据库搜集桔梗-鱼腥草 活性成分及其作用靶点,在 Gencards、OMIM 和 GEO 数据库获取疾病相关靶点,将二者靶点取交集获取桔梗- 鱼腥草与 NSCLC 的共同靶点,并使用 Cytoscape3.9.0 软件进行药物-活性成分-靶点互作网络构建获取核心成 分。通过 String 网站对药物-疾病共同靶点进行蛋白质-蛋白质相互作用分析得到核心靶点。使用 Metascape 平 台对共同靶点进行 GO 及 KEGG 富集分析。最后运用 AutoDock 和 PyMol 软件对核心成分和核心靶点进行分子 对接和可视化处理。结果:共获得药物活性成分 7 个,药物-疾病共同靶点 139 个。其中核心活性成分 3 个:槲皮素、木犀草素、山奈酚;核心靶点 5 个:TP53、AKT1、JUN、TNF、EGFR。GO 分析得到 2 281 个 相关条目。KEGG 分析得到 326 条信号通路。分子对接显示槲皮素、木犀草素、山奈酚与 TP53、AKT1、 JUN、TNF、EGFR 之间均具有较强亲和力。结论:桔梗-鱼腥草药对可能通过 TP53、AKT1、JUN、TNF、 EGFR 等靶点和癌症通路、PI3K-AKT 信号通路等途径发挥抗 NSCLC 的作用。

    Abstract:

    Abstract:Objective:To explore the mechanism of action of Platycodonis Radix and Houttuyniae Herba in the treatment of non-small cell lung cancer (NSCLC) through network pharmacology combined with GEO data mining and molecular docking technology. Methods:The active ingredients and targets of Platycodonis Radix and Houttuyniae Herba were collected from the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP), and disease-related targets were obtained from Gencards, OMIM and GEO databases. The common targets of Platycodonis Radix and Houttuyniae Herba and NSCLC were obtained by intersection of the two targets,and the drug active ingredient target interaction network was constructed by using Cytoscape 3.9.0 software to obtain core components. Obtain core targets through protein protein-interaction analysis of drug disease common targets through String Website. Conduct GO and KEGG enrichment analysis on common targets using the Metascape platform. Finally,AutoDock and PyMol software were used to perform molecular docking and visualization of core components and core targets. Results:Obtained a total of 7 active ingredients and 139 drug disease common targets. Among them,there were three core active ingredients:quercetin,luteolin and kaempferol. And 5 core targets: TP53, AKT1, JUN, TNF, EGFR. GO analysis yielded 2 281 related items. KEGG analysis revealed 326 signal pathways. Molecular docking showed strong affinity between Quercetin, Luteolin and Kaempferol with TP53,AKT1,JUN,TNF and EGFR. Conclusion:Platycodonis Radix and Houttuyniae Herba may exert anti-NSCLC effects through targets such as TP53,AKT1,JUN,TNF,EGFR,as well as cancer pathways and PI3K-AKT signaling pathways.

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李永顺,谢嘉嘉,周继红,张立,陈树超,欧阳子琛.网络药理学联合GEO数据挖掘与分子对接探究桔梗-鱼腥草治疗非小细胞肺癌的作用机制[J].新中医,2023,55(15):138-145

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  • 在线发布日期: 2023-08-13
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