基于网络药理学和分子对接探讨丹栀逍遥散治疗失眠障碍的作用机制

Exploration of Mechanisms of Danzhixiaoyao Powder in Treatment of Insomnia Disorder Based on Network Pharmacology and Molecular Docking

目的:基于网络药理学和分子对接分析丹栀逍遥散治疗失眠障碍的相关成分、靶点及通路,探讨其作用机制。方法:检索TCMSP数据库,获取丹栀逍遥散中各药物的活性成分及其靶点,在UniProt数据库中规范靶点名;在GeneCards、OMIM、TTD3个数据库中检索失眠障碍相关基因,筛选复方与疾病的交集靶点,将其导入String数据库,导出蛋白互作关系,并使用CytoscapeV3.8.0构建疾病-药物-成分-靶点网络和核心蛋白互作网络;利用Metascape平台分别对交集靶点进行GO富集分析和KEGG通路富集分析;将核心成分与核心靶点进行分子对接验证。结果:共获得丹栀逍遥散活性成分102种,对应靶点147个,与失眠障碍交集靶点52个,其中核心成分12种,核心靶点7个;GO富集分析共得762条结果,其中主要涉及神经递质水平调节、肾上腺素受体活性以及突触膜的组成部分等;KEGG通路富集分析共获得61条通路,主要涉及:神经活性配体-受体相互作用通路;分子对接结果显示核心靶点与核心成分均能形成稳定结合。结论:初步获得丹栀逍遥散治疗失眠障碍的关键成分、关键靶点和关键通路,为临床使用和进一步研究提供参考。

Objective:Based on network pharmacology and molecular docking to analyze the relevant components,targets and pathways of Danzhi Xiaoyao Powder in the treatment of insomnia,and to explore its mechanism of action.Methods:Search the TCMSP database to obtain the active ingredients and targets of each drug in Danzhi Xiaoyao Powder,and standardize the target names in the UniProt database;search for genes related to insomnia disorder in the GeneCards,OMIM,and TTD databases,and screen the compounds and diseases Intersection targets,import them into the String database,export protein interaction relationships,and use CytoscapeV3.8.0 to construct a disease-drugcomponent-target network and a core protein interaction network;use the Metascape platform to perform GO enrichment on the intersection targets.Analysis and enrichment analysis of KEGG pathway;molecular docking verification of core components and core targets.Results:A total of 102 active ingredients of Danzhi Xiaoyao Powder were obtained,corresponding to 147 targets,52 targets that intersect with insomnia disorder,including 12 core components and 7 core targets;GO enrichment analysis yielded a total of 762 results.Among them,it mainly involves the regulation of neurotransmitter levels,the activity of adrenergic receptors,and the components of synaptic membranes;KEGG pathway enrichment analysis obtained a total of 61 pathways,mainly involving:neuroactive ligand-receptor interaction pathways;molecular docking The results show that both the core target and the core components can form a stable combination.Conclusion:The key components,key targets and key pathways of Danzhi Xiaoyao Powder in the treatment of insomnia have been initially obtained,which can provide references for clinical use and further research.