基于网络药理学与分子对接探究白头翁汤治疗腹泻型肠易激综合征的潜在机制  

Exploring the Potential Mechanism of Pulsatilla Decoction in Treating Diarrhea-Predominant Irritable Bowel Syndrome Based on Network Pharmacology and Molecular Docking

作　　者：胡堤 李妍慧 李宗德 薛林林 赖象权 Hu Di;Li Yanhui;Li Zongde;Xue Linlin;Lai Xiangquan(Guizhou University of Traditional Chinese Medicine,Guiyang 550002,China;Zunyi Medical University,Zunyi 563006,China;The First Hospital Affiliated to Guizhou University of Traditional Chinese Medicine,Guiyang 550001,China)

机构地区：[1]贵州中医药大学,贵州贵阳550002 [2]遵义医科大学,贵州遵义563006 [3]贵州中医药大学第一附属医院,贵州贵阳550001

出　　处：《亚太传统医药》2025年第2期154-159,共6页Asia-Pacific Traditional Medicine

基　　金：贵阳市科技厅筑科合同(20199214);国家中药管理局高水平中医药重点学科建设项目(zyyzdxk-2023188)。

摘　　要：目的:运用网络药理学与分子对接方式探究白头翁汤(PD)治疗腹泻型肠易激综合征(IBS-D)的潜在机制。方法:从数据库TCMSP中检索并收集方药的活性成分与靶点。从数据库TTD、DisGeNET、GenCards、OMIM获取IBS-D的关联靶点后,通过Venny 2.1站点获取PD与疾病的共有靶点,通过Cytoscape软件及数据库STRING构建成分和预测靶点间蛋白互作网络(PPI)图,并提取核心靶点,在数据库Metascape中对核心靶点行GO、KEGG功能富集分析,然后构建“药材活性成分-核心靶点-作用通路”关联图,取部分核心成分与核心靶点进行分子对接。结果:组方含52种活性成分,作用靶点700个,疾病靶点1938个,组方与疾病交集靶点248个,核心靶点40个;富集出GO生物过程1207条、分子功能73条、细胞组分72条以及165条KEGG通路;PD治疗IBS-D的核心活性成分槲皮素、苦楝酮、异鼠李素等与核心靶点中AKT1、TNF、EGFR等可自发结合,并具有较好结合能力。结论:PD可通过多样的成分、靶点及通路对IBS-D疾病达到治疗作用,值得进一步实验验证,并为临床运用提供参考。Objective:To explore the potential mechanism of Pulsatilla decoction(PD)in treating diarrhea-predominant irritable bowel syndrome using network pharmacology and molecular docking.Methods:The active components and targets of the prescription were retrieved and collected from the database TCMSP.After obtaining the related targets of IBS-D from databases TTD,DisGeNET,GenCards,and OMIM,the common targets of PD and diseases were obtained from Venny 2.1 site,and the protein interaction network(PPI)diagram between components and predicted targets was constructed by Cytoscape software and database STRING,and the core targets extracted.GO and KEGG function enrichment analysis were performed on the core target in the database Metascape.Then the correlation diagram of“active components of medicinal materials-core target-action pathway”was constructed,and some core components were selected for molecular docking with the core target.Results:Fifty-two kinds of active ingredients of the prescription were collected,including 700 targets,1938 targets of diseases,248 targets of the intersection of prescription and diseases,and 40 core targets.1207 Go biological processes,73 molecular functions,72 cell components,and 165 KEGG pathways were enriched.Quercetin,azadirachtin,and isorhamnetin,the core active components of PD in treating IBS-D,could spontaneously bind with AKT1,TNF,and EGFR,and have good binding ability.Conclusion:It shows that PD can treat IBS-D diseases through various components,targets,and pathways,which is worthy of further experimental verification and provides a more reliable basis for clinical application.

关 键 词：白头翁汤 腹泻型 肠易激综合征 网络药理学 分子对接 

分 类 号：R259[医药卫生—中西医结合] R57[医药卫生—中医内科学]