基于网络药理学和分子对接技术研究五达颗粒治疗胃肠动力障碍的分子机制
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R472.9 + 1

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国家区域中医(专科)诊疗中心建设专项资金资助项目(国中医药医政函〔2018〕205号);广东省中医院临床研究专项资助项目(YN10101902)


Study on Molecular Mechanism of Wuda Granules for Gastrointestinal Motility Disorder Based on Network Pharmacology and Molecular Docking Technology
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    目的:利用网络药理学和分子对接技术研究分析五达颗粒治疗胃肠动力障碍 (Gastrointestinalmotility disorder,GMD)的分子机制。方法:采用中药系统药理学数据库与分析平台(TCMSP)收集五达颗粒有效成分及其作用靶点,GeneCards 与 OMIM 数据库收集胃肠动力障碍相关靶点,Cytoscape 软件构建“成分-靶点”网络,STRING 数据库构建靶点蛋白 PPI 网络,所获关键靶点行 GO 生物功能注释及 KEGG 通路分析,五达颗粒核心活性成分及胃肠动力障碍关键靶点用 AutoDockTools 软件行分子对接。结果:“成分-靶点”网络显示五达颗粒核心活性成分为槲皮素、β-谷甾醇、豆甾醇及山奈酚;PPI 网络显示 JUN、IL-6 及 FOS 等蛋白作用显著;GO 功能富集为信号转导、炎症反应及免疫反应等;KEGG 通路富集在 TNF 及 IL-17 等信号通路;分子对接结果显示核心活性成分与关键靶点均有较好的结合活性。结论:五达颗粒治疗 GMD 的作用机制可能是槲皮素、β-谷甾醇、豆甾醇及山奈酚作用于 JUN、IL-6 及 FOS 以调节信号转导、炎症反应及免疫反应。

    Abstract:

    Abstract: Objective: To study and analyze the molecular mechanism of Wuda granules for gastrointestinal motility disorder(GMD) through network pharmacology and molecular docking technology. Methods:The effective components and the action targets of Wuda granules were collected by Traditional Chinese Medicine Systems Pharmacology and Analysis Platform(TCMSP); the targets related to gastrointestinal motility disorder were collected by GeneCards and OMIM databases;the “component- target” network was constructed by Cytoscape software;the target protein PPI network was constructed by STRING database;the key targets were given GO biological function annotation and KEGG pathway analysis;the core active components of Wuda granules and the core targets of gastrointestinal motility disorder were given molecular docking by AutoDockTools software. Results:The “component-target” network showed that the core active components of Wuda granules were quercetin, β- sitosterol, stigmasterol and kaempferol;PPI network showed that proteins like JUN,IL-6 and FOS had significant effects;GO was enriched in signal transduction,inflammatory responses and immune responses,etc.; KEGG pathway was enriched in TNF and IL-17 signaling pathways;the molecular docking results showed that the core active components and the core targets had good binding activity. Conclusion: The mechanism of Wuda granules in the treatment of GMD may be that quercetin,β-sitosterol,stigmasterol and kaempferol act on JUN,IL-6 and FOS to regulate signal transduction,inflammatory responses and immune responses.

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曾海平,曹立幸,陈志强.基于网络药理学和分子对接技术研究五达颗粒治疗胃肠动力障碍的分子机制[J].新中医,2022,54(14):7-14

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  • 在线发布日期: 2022-07-21
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