| 摘要: |
| 目的：通过网络药理学方法结合分子对接技术研究半夏泻心汤治疗反流性食管炎（RE）的潜在有效成分及分子作用机制。方法：利用中药系统药理学数据库和分析平台（TCMSP）查找半夏泻心汤活性成分和药物潜在靶点。基于GeneCards、OMIM、DrugBank和TTD数据库获取RE疾病靶点，使用R语言4.0.4得到药物和疾病的交集靶点。采用Cytoscape 3.8.0分析软件筛选并构建“中药-活性成分-靶点”网络，结合STRING数据库对交集靶点进行蛋白互作网络分析，使用R软件进行GO功能富集分析和KEGG通路富集分析。利用AutoDock Vina 1.1.2对关键活性成分与作用靶点进行分子对接验证。结果：半夏泻心汤治疗RE共收集到162个活性化学成分和151个靶点，Cytoscape 3.8.0软件筛选出Jun激酶（JUN）、信号传导与转录激活因子3（STAT3）、MYC基因（MYC）、丝裂原活化蛋白激酶3（MAPK3）、肿瘤蛋白p53（TP53）、丝裂原活化蛋白激酶14（MAPK14）、蛋白激酶（AKT1）、丝裂原活化蛋白激酶8（MAPK8）、核转录因子-κB/p65（RELA）、丝裂原活化蛋白激酶1（MAPK1）、肿瘤坏死因子（TNF）、细胞周期蛋白D1（CCND1）等核心靶点和槲皮素、山柰酚、汉黄芩素、柚皮素、黄芩素等关键活性成分。GO富集条目2740个，包括2470个生物过程、84个细胞组成和186个分子功能；KEGG通路富集得到糖尿病并发症中的晚期糖基化终产物-晚期糖基化终产物受体、白细胞介素17、TNF、p53和缺氧诱导因子-1等信号通路。分子对接结果显示半夏泻心汤的关键活性成分可以对JUN、STAT3、MYC、MAPK3、TP53、MAPK14、AKT1、MAPK8等核心靶点产生调控作用。结论：半夏泻心汤可以通过多成分、多靶点、多通路治疗RE，为半夏泻心汤治疗RE作用机制的进一步阐明提供了指引。 |
| 关键词: 反流性食管炎 半夏泻心汤 网络药理学 分子对接 作用机制 |
| DOI： |
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| Potential molecular mechanism of Banxia Xiexin decoction in treatment of reflux esophagitis based on network pharmacology and molecular docking |
| GAO Songlin,LIN Xingyang,FAN Chunjiao |
| (Guangxi University of Chinese Medicine，Nanning 530001，Guangxi，China) |
| Abstract: |
| Objective：To investigate the potential effective constituents and molecular mechanism of Banxia Xiexin decoction in the treatment of reflux esophagitis （RE） based on network pharmacology and molecular docking.Methods：The Traditional Chinese Medicine Systems Pharmacology platform was used to identify the active components and potential drug targets of Banxia Xiexin decoction.GeneCards，OMIM，DrugBank，and TTD databases were used to obtain the disease targets of RE，and R language 4.0.4 was used to obtain the intersecting targets of drug and disease.Cytoscape 3.8.0 software was used to screen out related targets and construct a “traditional Chinese medicine-active component-target” network，STRING database was used to perform a protein-protein interaction network analysis of intersecting targets，and R software was used to perform GO enrichment analysis and KEGG pathway enrichment analysis.AutoDock Vina 1.1.2 was used to perform molecular docking validation of key active components and action targets.Results：A total of 162 active components and 151 targets were collected for Banxia Xiexin decoction in the treatment of RE，and Cytoscape 3.8.0 screened out the core targets including Jun kinase （JUN），signal transducer and activator of transcription 3 （STAT3），MYC gene，mitogen-activated protein kinase 3 （MAPK3），tumor protein p53 （TP53），mitogen-activated protein kinase 14 （MAPK14），protein kinase （AKT1），mitogen-activated protein kinase 8 （MAPK8），nuclear factor-κB/p65，mitogen-activated protein kinase 1，tumor necrosis factor （TNF），and cyclin D1，as well as the key active components including quercetin，kaempferol，wogonin，naringenin，and baicalein.GO enrichment analysis obtained 2740 terms，among which there were 2470 biological processes，84 cell components，and 186 molecular functions；KEGG pathway enrichment analysis obtained the signaling pathways including advanced glycation end product-receptor for advanced glycation end products in diabetic complications，interleukin-17，TNF，p53，and hypoxia inducible factor-1.Molecular docking showed that the key active components of Banxia Xiexin decoction had a regulatory effect on the core targets including JUN，STAT3，MYC，MAPK3，TP53，MAPK14，AKT1，and MAPK8.Conclusion：Banxia Xiexin decoction exerts a therapeutic effect on RE through multiple components，targets，and pathways，which provide a reference for further clarifying the mechanism of action of Banxia Xiexin decoction in the treatment of RE. |
| Key words: reflux esophagitis Banxia Xiexin decoction network pharmacology molecular docking mechanism of action |
