| 摘要: |
| 目的：基于网络药理学与分子对接技术分析肝胃百合汤治疗胃食管反流病(GERD)的作用机制。方法：运用TCMSP数据库获取肝胃百合汤的活性成分及作用靶点，通过OMIM、DisGeNET、DrugBank数据库检索GERD相关靶点，确定肝胃百合汤治疗GERD的潜在靶点。利用Cytoscape软件构建“中药-有效成分-靶点”网络，筛选核心成分及关键靶点。利用STRING平台构建蛋白质-蛋白质相互作用（PPI）网络，筛选核心靶点。利用DAVID数据库进行基因本体（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软件将核心成分与关键靶点进行分子对接。结果：肝胃百合汤治疗GERD的核心成分包括槲皮素、山柰酚、木犀草素、汉黄芩素、丹参酮IIA等；重要治疗靶点包括前列腺素内过氧化物合酶2（PTGS2）、白细胞介素-6（IL-6）、肿瘤坏死因子（TNF）等；信号通路主要涉及细胞增殖、炎症反应、癌症相关等通路。PTGS2可能是肝胃百合汤治疗GERD的重要靶点，分子对接结果显示PTGS2与核心化合物具有较强结合能力。结论：肝胃百合汤可能通过多成分、多靶点、多通路作用于GERD，其中的核心靶点、先导化合物及通路为进一步研究其治疗机制提供了思路与依据。 |
| 关键词: 胃食管反流病 肝胃百合汤 网络药理学 分子对接 |
| DOI： |
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| Mechanism of action of Ganwei Baihe decoction in treatment of gastroesophageal reflux disease：A study based on network pharmacology and molecular docking |
| WU Jianglan,YU Bin |
| (Hunan University of Chinese Medicine，Changsha 410208，Hunan，China;The First Affiliated Hospital of Hunan University of Chinese Medicine，Changsha 410007，Hunan，China) |
| Abstract: |
| Objective：To investigate the mechanism of action of Ganwei Baihe decoction in the treatment of gastroesophageal reflux disease (GERD) based on network pharmacology and molecular docking.Methods：TCMSP database was used to obtain the active components of Ganwei Baihe decoction and their action targets，and OMIM，DisGeNET，and DrugBank databases were used to obtain the targets associated with GERD and identify the potential targets of Ganwei Baihe decoction in the treatment of GERD.Cytoscape software was used to construct a “TCM drug-effective component-target” network and obtain core components and key targets.STRING platform was used to construct a protein-protein interaction network and identify core targets.DAVID database was used to perform gene ontology (Go) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis.AutoDock software was used to perform molecular docking between core components and key targets.Results：The core components of Ganwei Baihe decoction in the treatment of GERD included quercetin，kaempferol，luteolin，wogonin，and tanshinone IIA；important therapeutic targets included prostaglandin endoperoxide synthase 2 (PTGS2)，interleukin-6，and tumor necrosis factor；the signaling pathways mainly involved cell proliferation，inflammatory response，and cancer.PTGS2 might be an important target for Ganwei Baihe decoction in the treatment of GERD，and molecular docking showed strong binding ability between PTGS2 and core components.Conclusion：Ganwei Baihe decoction exerts a therapeutic effect on GERD through multiple components，targets，and pathways，and core targets，lead compounds，and pathways provide ideas and bases for further research on the therapeutic mechanism of Ganwei Baihe decoction. |
| Key words: gastroesophageal reflux disease Ganwei Baihe decoction network pharmacology molecular docking |
