基于网络药理学和分子对接技术探讨丹栀逍遥散“异病同治”抑郁伴干眼的作用机制  

Exploration of the mechanism of Danzhi Xiaoyao San in the treatment of depression accompanied by dry eye from“Treating different diseases with the same treatment”based on network pharmacology and molecular docking technology

作　　者：卿栋勤 李洁花 陈思 张心蕊 张熙 彭清华 郭东卫 谢明霞[1,3] QING Dongqin;LI Jiehua;CHEN Si;ZHANG Xinrui;ZHANG Xi;PENG Qinghua;GUO Dongwei;XIE Mingxia

机构地区：[1]湖南中医药大学临床医学院,湖南长沙410208 [2]湖南中医药大学第二附属医院,湖南长沙410005 [3]湖南省脑科医院(湖南省第二人民医院),湖南长沙410007

出　　处：《中医临床研究》2024年第9期28-35,共8页Clinical Journal Of Chinese Medicine

基　　金：国家自然科学基金项目(82305037);湖南省临床医疗技术创新引导项目(2021SK50809);湖南省教育厅科学研究重点项目(22A0259);中国博士后科学基金面上资助项目(2021M690990);湖南省卫生健康委员会科研计划项目(202107021634);湖南省中医药管理局科研计划项目(D2022053)。

摘　　要：目的:应用网络药理学方法和分子对接技术探讨丹栀逍遥散治疗抑郁伴干眼的作用机制。方法:首先借助中药系统药理学数据库与分析平台(TCMSP)获取并筛选丹栀逍遥散的成分靶点,结合OMIM数据库、DRUGBANK数据库、TTD数据库和GeneCards数据库获取疾病靶点,得到丹栀逍遥散治疗抑郁症和干眼的靶点,再用Cytoscape 3.7.1软件绘制丹栀逍遥散“单一药物-有效成分-共同靶点”网络图,寻找治疗抑郁伴干眼的关键靶点,然后对两种疾病的共同靶点进行京都基因与基因组百科全书(KEGG)通路富集分析和基因本体论(GO)富集分析,最终将关键活性成分与核心靶点进行分子对接。结果:本研究共收集到丹栀逍遥散“异病同治”抑郁伴干眼有效成分128种,丹栀逍遥散“异病同治”靶点52个。关键的生物学通路涵盖癌症通路、糖尿病并发症中的晚期糖基化终末产物(Advanced Glycation End Product,AGE)-晚期糖基化终末产物受体(Advanced Glycation End Product Receptor,RAGE)信号通路等。丹栀逍遥散治疗抑郁伴干眼的核心靶蛋白为肿瘤坏死因子(Tumor Necrosis Factor,TNF)、白细胞介素(Interleukin,IL)-6、IL-1B、血管内皮生长因子(Vascular Endothelial Growth Factor,VEGF)A、半胱氨酸蛋白酶3(Caspase 3,CASP3)、信号转导和转录激活因子3(Signal Transducers and Activators of Transcription 3,STAT3)等,关键活性成分涵盖山柰酚、槲皮素、柚皮素、芍药苷、木犀草素、芦荟大黄素等,分子对接的结果显示丹栀逍遥散中的关键活性成分与对应的靶点结合效果良好。结论:丹栀逍遥散可通过控制炎症反应治疗抑郁伴干眼。本研究结果为深入了解丹栀逍遥散治疗抑郁伴干眼的作用机制和探索其新的药理作用提供理论依据,也为中医科学内涵的解读指明新的思路和方向。Objective:To explore the mechanism of action of Danzhi Xiaoyao San(丹栀逍遥散)in the treatment of depression accompanied by dry eye by network pharmacology methods and molecular docking techniques.Methods:Firstly,the component targets of Danzhi Xiaoyao San were obtained and screened by TCMSP,and disease targets were obtained by OMIM database,DRUGBANK database,TTD database and GeneCards database,and the targets of Danzhi Xiaoyao San in the treatment of depression and dry eye were obtained.Furthermore,the network map of“single drug-active ingredient-common target”of Danzhi Xiaoyao San was plotted by Cytoscape 3.7.1 software to find the key target for the treatment of depression accompanied by dry eye,and then KEGG pathway enrichment analysis and GO enrichment analysis were conducted for the common target of the two diseases.Finally,molecular docking was conducted to investigate the interaction between the key active ingredients and core targets.Results:In this study,a total of 128 effective ingredients of Danzhi Xiaoyao San in treating depression accompanied by dry eye from“Treating different diseases with the same treatment”were collected,and 52 targets of Danzhi Xiaoyao San were identified.Key biological pathways included pathways in cancer,AGE-RAGE signaling pathway in diabetic complications,etc.The core target proteins of Danzhi Xiaoyao San in the treatment of depression accompanied by dry eye were TNF,IL-6,IL-1B,VEGFA,CASP3,STAT3,etc.The key active ingredients included kauniol,quercetin,naringin,paeoniflorin,luteolin,aloe emodin and other active substances.The molecular docking results showed a good binding effect between the key active ingredients and their corresponding targets in Danzhi Xiaoyao San.Conclusion:Danzhi Xiaoyao San can treat depression accompanied by dry eye by controlling inflammation.The results of this study provide a theoretical basis for a better understanding on the mechanism of action of Danzhi Xiaoyao San in the treatment of depression accompanied by dry eye and exploring i

关 键 词：网络药理学 丹栀逍遥散 抑郁伴干眼 靶点预测 分子对接 

分 类 号：R289.5[医药卫生—方剂学]