基于网络药理学及分子对接探讨丹栀逍遥散“异病同治”抑郁症和多囊卵巢综合征的作用机制  

Exploring the Mechanisms of Danzhi Xiaoyao Powder's Dual Treatment for Major Depressive Disorder and Polycystic Ovary Syndrome:A Network Pharmacology and Molecular Docking Approach

作　　者：郑艳东 张宇琦 侯慧珍 袁宁 ZHENG Yandong;ZHANG Yuqi;HOU Huizhen(Hunan University of Chinese Medicine,Clinical College,Changsha 410007,China)

机构地区：[1]湖南中医药大学临床医学院,长沙410007 [2]湖南省脑科医院(湖南省第二人民医院)精神科

出　　处：《国际精神病学杂志》2024年第2期357-365,共9页Journal Of International Psychiatry

基　　金：湖南省自然科学基金(编号:2023JJ60293)。

摘　　要：目的基于网络药理学方法和分子对接技术探究丹栀逍遥散治疗抑郁症(Major Depressive Disorder,MDD)和多囊卵巢综合征(Polycystic Ovary Syndrome,PCOS)的作用机制。方法通过TCMSP数据库检索丹栀逍遥散的化学成分及靶点,并在DrugBank、GeneCards和TTD数据库中获取与MDD和PCOS相关的靶点,以得到药物与疾病的共同靶点,进一步确立丹栀逍遥散治疗MDD和PCOS的核心靶点。通过David平台对核心靶点进行GO和KEGG富集分析,最后通过分子对接技术验证核心靶点与关键活性成分的结合能力。结果共获得丹栀逍遥散药物有效成分187种以及去重后的作用靶点255个,同时确定了121个药物-疾病的共同靶点。丹栀逍遥散治疗MDD和PCOS的核心成分包括槲皮素、木犀草素、山奈酚等,核心靶点包括TP53、AKT1、JUN等,潜在的治疗机制可能通过调节糖尿病并发症晚期糖基化终产物及其受体(AGE-RAGE)、TNF、IL-17等信号通路及多种生物过程实现的。分子对接分析表明TP53、AKT1、JUN对槲皮素、木犀草素、山奈酚具有良好的亲和力。结论探讨了复方丹栀逍遥散“异病同治”MDD与PCOS可能的机制,并为其在未来的临床应用及深入研究提供了新的视角。Objective This study explores the mechanism of Danzhi Xiaoyao Powder San in treating Major Depressive Disorder(MDD)and Polycystic Ovary Syndrome(PCOS)through network pharmacology and molecular docking techniques.Methods The chemical components and targets of Danzhi Xiaoyao Powder San were retrieved from the TCMSP database,and relevant targets associated with MDD and PCOS were obtained from DrugBank,GeneCards,and TTD databases.Common targets of the drug and diseases were identified to establish the core targets of Danzhi Xiaoyao Powder San in treating MDD and PCOS.The David platform was utilized for GO and KEGG enrichment analysis of core targets,followed by molecular docking to validate the binding affinity between core targets and key active ingredients.Results A total of 187 effective components and 255 unique targets of Danzhi Xiaoyao Powder were obtained,with 121 common targets identified between the drug and diseases.The core components for treating MDD and PCOS included Quercetin,luteolin and kaempferol.Core targets comprised TP53,AKT1,JUN,indicating potential therapeutic mechanisms through the regulation of signaling pathways such as AGE-RAGE,TNF,IL-17,and various biological processes.Molecular docking analysis demonstrated that TP53,AKT1,JUN had a good affinity with Quercetin,luteolin and kaempferol.Conclusion This study explores the potential mechanisms of Danzhi Xiaoyao Powder in the"treatment of different diseases with similar principles"for MDD and PCOS,providing new perspectives for its future clinical application and in-depth research.

关 键 词：丹栀逍遥散 抑郁症 多囊卵巢综合征 异病同治 

分 类 号：R749.4[医药卫生—神经病学与精神病学]