基于网络药理学和分子对接技术探讨甘草泻心汤治疗白塞病的作用机制  

Discussion on the mechanism of Gancao Xiexin Decoction in the treatment of Behcet s disease based on network pharmacology and molecular docking

作　　者：吴晓怡 吴嘉敏 郑继源 许洪彬 陈达满 赖思燃 刘睿轩 陈光星[4] WU Xiaoyi;WU Jiamin;ZHENG Jiyuan;XU Hongbin;CHEN Daman;LAI Siran;LIU Ruixuan;CHEN Guangxing(First School of Clinical Medicine,Guangzhou University of Chinese Medicine,Guangzhou 510405,China;Second School of Clinical Medicine,Guangzhou University of Chinese Medicine,Guangzhou 510405,China;Fourth School of Clinical Medicine,Guangzhou University of Chinese Medicine,Shenzhen 518033,China;Department of Rheumatology,First Affiliated Hospital,Guangzhou University of Chinese Medicine,Guangzhou 510405,China)

机构地区：[1]广州中医药大学第一临床医学院,广东广州510405 [2]广州中医药大学第二临床医学院,广东广州510405 [3]广州中医药大学第四临床医学院,广东深圳518033 [4]广州中医药大学第一附属医院风湿科,广东广州510405

出　　处：《空军军医大学学报》2023年第3期255-261,共7页Journal of Air Force Medical University

基　　金：国家自然科学基金(81573850);广州中医药大学省级大学生创新创业训练计划项目(S202110572075)。

摘　　要：目的利用网络药理学和分子对接技术,探讨甘草泻心汤治疗白塞病(BD)的作用机制。方法利用中药系统药理学数据库与分析平台,获取甘草泻心汤作用于BD的有效活性成分和靶点。从GeneCards数据库中筛选BD的相关靶点,导入Cytoscape 3.7.2构建药物成分靶点疾病作用网络,使用STRING绘制蛋白质互作(PPI)网络并筛选出核心靶点,基因本体(GO)与京都基因与基因组百科全书(KEGG)富集分析药物和疾病的信号通路。并使用AutoDock Vina工具对甘草泻心汤关键活性成分和核心靶点进行分子对接验证。结果本研究筛选出甘草泻心汤有效活性成分141个,可治疗BD的作用靶点60个。PPI网络分析得到STAT3、IL-6、TNF等核心靶点10个。GO富集分析得到调节细胞因子、氧化应激、炎症生成等条目1871条。KEGG富集分析得到Th17细胞分化、IL-17、TNF等信号通路17114条。分子对接结果显示关键活性成分槲皮素、山柰酚、黄芩素、柚皮素与核心靶点STAT3、IL-6、TNF、IL-1β均具有较好的结合活性。结论甘草泻心汤可能通过槲皮素、山柰酚等活性成分作用于STAT3、IL-6等10个核心靶点达到抗BD的作用,其机制与调控Th17细胞分化、IL-17、TNF等免疫炎症相关通路有关。Objective To explore the mechanism of Gancao Xiexin Decoction in the treatment of Behcet s disease(BD)by using network pharmacology and molecular docking technology.Methods We used Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform to obtain the effective active ingredients and targets of Gancao Xiexin Decoction on BD and selected the relevant targets of BD from GeneCards database.The interaction network of drugs-ingredients-targets-diseases was generated by Cytoscape 3.7.2 software,protein-protein interaction(PPI)network was drawn by STRING,core targets were screened,and the signal pathways of drugs and diseases were analyzed by gene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analysis.In addition,AutoDock Vina was used to verify the molecular docking of the key active ingredients and the core targets of Gancao Xiexin Decoction.Results In this study,141 active ingredients and 60 action targets of Gancao Xiexin Decoction were screened.PPI network analysis obtained 10 core targets such as STAT3,IL-6 and TNF.GO enrichment analysis yielded 1871 items regulating cytokines,oxidat ive stress and inflammation.KEGG enrichment analysis obtained 17114 signal pathways such as Th17 cell differentiation,IL-17 and TNF.The results of molecular docking showed that the key active ingredients including quercetin,kaempferol,baicalein,naringenin,and the core targets including STAT3,IL-6,TNF,IL-1βhad good binding activity.Conclusion Gancao Xiexin Decoction may act on 10 core targets such as STAT3 and IL-6 through active ingredients such as quercetin and kaempferol.Its mechanism is related to the regulation of Th17 cell differentiation,IL-17,TNF and other pathways related to immune and inflammation.

关 键 词：网络药理学 分子对接 甘草泻心汤 白塞病 作用机制 

分 类 号：R285[医药卫生—中药学]