柴胡加龙骨牡蛎汤治疗绝经综合征的效果与分子机制研究  

Exploration of Active Ingredients and Molecular Mechanisms of Chaihu Jialonggu Muli Decoction in Treating Menopausal Syndrome Based on Network Pharmacology and Molecular Docking

作　　者：于洋[1,2] 李文忠[1,2] 于天洋 于泽钰 向艳丹 吴修红 YU Yang;LI Wen-zhong;YU Tian-yang;YU Ze-yu;XIANG Yan-dan;WU Xiu-hong(Heilongjiang University of Chinese Medicine,Harbin,Heilongjiang,150000,China;The Second Affiliated Hospital of Heilongjiang University of Chinese Medicine,Harbin,Heilongjiang,150000,China)

机构地区：[1]黑龙江中医药大学,黑龙江哈尔滨150000 [2]黑龙江中医药大学附属第二医院,黑龙江哈尔滨150000

出　　处：《现代生物医学进展》2025年第6期992-1006,1038,共16页Progress in Modern Biomedicine

基　　金：黑龙江省博士后资助面上项目(LBH-Z22283);黑龙江省青年中医药科研课题(ZHY2024-233);黑龙江中医药大学科研基金项目(2024XJJ-QNCX020)。

摘　　要：目的:通过网络药理学和分子对接方法揭示柴胡加龙骨牡蛎汤治疗绝经综合征(MPS)的有效成分与作用机制。方法:从TCMSP、TCM-Suite、TCM Database@Taiwan数据库检索柴胡加龙骨牡蛎汤活性成分,pubchem、Swiss TargetPrediction数据库获取药物成分化学式及相关靶点,GeneCards、OMIM、TTD数据库检索MS靶点。"VennDiagram"R包构建韦恩图获得共同靶点,STRING数据库构建PPI网络筛选核心靶点,"clusterProfiler"R包进行GO和KEGG分析,Cytoscape构建复方-成分-靶点网络并拓扑分析,AutoDuock Vina进行分子对接。结果:共筛选出有效成分106个,相关药物靶点2734个,疾病靶点210个,通过韦恩图映射得到71个共同靶点,PPI网络拓扑分析筛选出degree≥25的核心靶点38个。GO富集分析共得到相关生物过程(BP)154条,细胞组分(CC)60条,分子功能(MF)103条。KEGG通路富集到癌症相关,和FoxO、Rap1、MAPK、PI3K-Akt等150条信号通路。分子对接结果显示活性成分泛酸酰胺,植酸,啤酒甾醇与靶点TP53、AKT1、CTNNB1、ACTB、KRAS、STAT3均有较好的亲和力。结论:本研究初步揭示了柴胡加龙骨牡蛎汤治疗MPS的分子机制,为进一步研究提供参考。Objective:To untangle the effective components and mechanisms of Chaihu Jia Longgu Muli decoction in treating menopausal syndrome(MPS)through network pharmacology and molecular docking methods.Methods:Active ingredients of Chaihu Jia Longgu Muli decoction were retrieved from the databases of TCMSP,TCM-Suite,and TCM [e-mail] formulas and related targets of these ingredients were obtained from pubchem and SwissTargetPrediction databases.MS targets were searched from GeneCards,OMIM,and TTD databases.The"VennDiagram"R package was used to construct a Venn diagram to identify common targets.The STRING database was utilized to build a PPI network for screening core targets.GO and KEGG analyses were performed using the"clusterProfiler"R package.Cytoscape was employed to construct and topologically analyze the complex-component-target network,while AutoDuock Vina was used for molecular docking.Results:A total of 106 active ingredients,2734 drug targets,and 210 disease targets were identified.Venn diagram mapping revealed 71common targets,and PPI network analysis identified 38 core targets with a degree≥25.GO analysis identified 154 biological processes,60 cellular components,and 103 molecular functions.KEGG pathway enrichment analysis revealed 150 relevant pathways,including cancer,FoxO,Rap1,MAPK,and PI3K-Akt.Molecular docking showed that pantothenic acid amide,phytic acid,and cerevisterol had good binding affinity for TP53,AKT1,CTNNB1,ACTB,KRAS,and STAT3.Conclusion:This study initially untangled the molecular mechanism of Chaihu Jia Longgu Muli decoction in the treatment of MPS,providing a reference for further research.

关 键 词：网络药理学 分子对接 柴胡加龙骨牡蛎汤 绝经综合征 

分 类 号：R3[医药卫生—基础医学] R977.11