摘要
目的运用网络药理和分子对接的方法探析厚朴三物汤治疗便秘的有效成分、作用靶点、信号通路及分子机制。方法运用TCMSP数据库平台筛选厚朴三物汤中的有效成分、作用靶点;通过GeneCards、OMIM、TTD、PharmGkb、DrugBank数据库搜集便秘相关靶点;利用Cytoscape 3.8.2软件构建“药物成分–潜在作用靶点”网络图;再导入String数据库构建靶点蛋白质相互作用(PPI)网络图。使用R语言对关键靶点进行基因本体(GO)和京都基因与基因组百科全书(KEGG)富集分析。使用Autodock软件进行分子对接,进一步验证化合物与靶点能在稳定结合。结果获得厚朴三物汤治疗便秘的相关活性成有分芦荟大黄素、木犀草素、柚皮素等。经过CytoNCA进行拓扑分析,进一步筛选其核心靶点有白细胞介素(IL)1B、血管内皮生长因子(VEGFA)、丝裂原激活蛋白激酶3(MAPK3)、细胞周期蛋白D1(CCND1)、肿瘤蛋白P53(TP53)等。GO富集分析共得生物学过程(BP)2008条、细胞组成(CC)67条、分子功能(MF)123条,KEGG通路有153条。分子对接结果表明,厚朴三物汤有效成分与其作用靶点稳定结合。结论厚朴三物汤是通过多条通路、多种成分、多个靶点治疗便秘。
Objective To explore the effective components,targets,signaling pathways and molecular mechanisms of Houpo Sanwu Decoction in treatment of constipation by using network pharmacology and molecular docking methods.Methods TCMSP database platform was used to screen the effective components and target of Houpo Sanwu Decoction.Targets related to constipation were collected through GeneCards,OMIM,TTD,PharmGkb,and DrugBank databases.The network diagram of“drug ingredients–potential targets”was constructed using Cytoscape 3.8.2 software.The target protein interaction(PPI)network diagram was constructed by importing String database.The gene ontology(GO)and Kyoto Encyclopedia of Genes and Genomes(KEGG)enrichment analyses were performed for key targets using R language.Autodock software was used for molecular docking to further verify the stable binding between the compound and the target.Results The related activities of Houpo Sanwu Decoction on constipation were obtained,including aloe emodin,luteolin,and naringin.Topological analysis was performed by CytoNCA to further screen the core targets of interleukin(IL)-1B,vascular endothelial growth factor(VEGFA),mitogen activated protein kinase 3(MAPK3),cyclin D1(CCND1),tumor protein P53(TP53),etc.GO enrichment analysis showed 2008 biological processes(BP),67 cell components(CC),123 molecular functions(MF),and 153 KEGG pathways.The results of molecular docking showed that the active components of Houpo Sanwu Decoction combined stably with its target.Conclusion Houpo Sanwu Decoction is used to treat constipation through multiple pathways,multiple components and multiple targets.
作者
康蕾
梁磊
洪关婷
王一琼
莘莉琼
杨勇军
KANG Lei;LIANG Lei;HONG Guanting;WANG Yiqiong;XIN Liqiong;YANG Yongjun(Department of Proctology of Integrated Traditional and Western Medicine,Affiliated Hospital of North Sichuan Medical University,Nanchong 637000,China)
出处
《现代药物与临床》
CAS
2024年第2期335-341,共7页
Drugs & Clinic
关键词
厚朴三物汤
便秘
网络药理学
分子对接
芦荟大黄素
木犀草素
柚皮素
Houpo Sanwu Decoction
constipation
network pharmacology
molecular docking
aloe emodin
luteolin
naringin
