2023 年第 2 期 第 18 卷

基于网络药理学与分子对接研究调中化湿汤治疗胃食管反流病的作用机制

Study on the mechanism of Tiaozhong Huashi decoction in treating gastroesophageal reflux disease based on network pharmacology and molecular docking

作者：付文静1刘礼剑2黎丽群2翁欣欣1钟焕英1王玉燕1刘芙蓉1黎秀娟1马超北1

英文作者：Fu Wenjing1 Liu Lijian2 Li Liqun2 Weng Xinxin1 Zhong Huanying1 Wang Yuyan1 Liu Furong1 Li Xiujuan1 Ma Chaobei1

单位：1广西中医药大学研究生院，南宁530023；2广西中医药大学第一附属医院脾胃二区，南宁530222

英文单位：1Graduate School of Guangxi University of Chinese Medicine Nanning 530023 China; 2the Second District of Spleen and Stomach Diseases the First Affiliated Hospital of Guangxi University of Chinese Medicine Nanning 530222 China

关键词：调中化湿汤；胃食管反流病；网络药理学；活性成分；关键靶点

英文关键词：TiaozhongHuashidecoction;Gastroesophagealrefluxdisease;Networkpharmacology;Activecomponents;Keytargets

• 摘要：

• 目的 通过网络药理学及分子对接的方法研究调中化湿汤治疗胃食管反流病(GERD)的作用机制。方法 从中药系统药理学数据库与分析平台数据库中筛选出调中化湿汤药物活性成分及对应的靶点蛋白。通过STRING数据库将靶点蛋白转换成基因。通过人类孟德尔遗传数据库、人类基因综合数据库、治疗目标数据库获取GERD相关基因，运用Cytoscape3.8.2和STRING软件构建“中药-化合物-靶点”网络与蛋白质-蛋白质相互作用网络图，并对重要的靶点基因进行基因本体论(GO)和京都基因与基因组百科全书(KEGG)通路富集分析获知其潜在的作用机制。最后通过PyMOLWin、AutoDockTools软件进行分子对接验证。结果 经数据库检索获得调中化湿汤的196个有效成分、185个潜在靶点和1 619个GERD靶点，将潜在靶点和GERD靶点进行映射，获得120个中药-疾病共同靶基因。通过GO功能分析结果得出1 928个生物学过程、90个分子功能、50个细胞组分，KEGG通路分析发现167条信号通路，分子对接结果显示，信号传导与转录激活因子3（STAT3）、丝裂原活化蛋白激酶3（MAPK3）、MAPK1与对应化合物均有强烈的结合活性。结论 调中化湿汤通过STAT3、MAPK3、MAPK1等关键靶点基因，通过调节炎症反应等生物过程达到治疗GERD的目的 。

• Objective To investigate the mechanism of Tiaozhong Huashi decoction in treating gastroesophageal reflux disease (GERD) based on network pharmacology and molecular docking. Methods  The active components and corresponding target proteins of Tiaozhong Huashi decoction were screened from Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform. Transforming target proteins into genes through STRING database; GERD related genes were obtained from Mendelian Inheritance in Man database, Human Gene Comprehensive database, and Therapeutic Target database. The "traditional Chinese medicine-compound-target" network and protein-protein interaction network diagram were constructed by Cytoscape3.8.2 and STRING software, and the potential mechanism of action was obtained by gene ontology (GO) and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis of important target genes. Finally, molecular docking verification was carried out through PyMOLWin and AutoDockTools software. Results  There were 196 active components of Tiaozhong Huashi decoction, 185 potential targets, 1 619 disease related target genes, and 120 common target genes of traditional Chinese medicine and diseases. According to GO function analysis results, 1 928 biological processes, 90 molecular function and 50 cell compositions were obtained. KEGG pathway analysis found 167 signaling pathways. Molecular docking results showed that signal transducer and activator of transcription 3 (STAT3), mitogen-activated protein kinase 3 (MAPK3), and MAPK1 had strong binding activity with their corresponding compounds. Conclusion  Through STAT3, MAPK3, MAPK1 and other key target genes, Tiaozhong Huashi decoction can achieve the goal of treating GERD by regulating biological processes such as inflammatory reaction.