基于网络药理学和分子对接技术探讨鬼针草对结肠炎的治疗作用及机制研究

Study on the therapeutic effect and mechanism of Bidens pilosa L.on colitis based on network pharmacology and molecular docking

利用网络药理学方法,研究鬼针草(Bidens pilosa L.)治疗结肠炎的潜在药效物质基础和分子机制,为其后续体内外基础研究提供一定的理论依据.通过TCMSP数据库检索鬼针草化学成分;结合PubChem数据库和Chemicaldraw软件获得化合物SDF格式文件,并在SwissTarget Prediction对化合物进行靶点预测;通过GeneCards数据库查询结肠炎的相关靶点;借助Uniprot数据库;使靶点的蛋白和基因信息标准化;制作分子预测靶点和疾病靶点韦恩图,获得交集基因;借助String数据库,筛选核心靶点,使用Cytoscape3.7.2软件构建成分靶点图和PPI网络互助图.再通过Metascape数据库进行GO功能富集分析和KEGG通路富集分析.TCMSP数据库筛选到OB≥30且DL≥0.18的活性成分6个,SwissTarget Prediction靶点预测,去除重复靶点后剩下137个靶点,GeneCards数据库获得疾病靶点203个,共有靶点19个.Metascape数据库GO富集分析得到29个条目(P<0.05),KEGG通路富集得到相关通路5条(P<0.05).最后使用分子对接技术对核心化合物与关键靶点进行对接验证.结果表明,鬼针草治疗结肠炎的通路主要涉及癌症相关途径和端粒蛋白调节通路.同时鬼针草中含有的槲皮素(quercetin)和木犀草素(luteolin)可能为其治疗疾病的核心活性化合物.

This study aims toprovide a theoretical basis for colitis research in vivo and vitro.Network pharmacology was used to study the chemical compounds and molecular mechanism of the potential pharmacodynamics of Bidens pilosa L.The chemical components of Bidens pilosa L.were searched through TCMSP database.The SDF files were obtained by combining PubChem database and Chemicaldraw software,and the targets of compound was predicted in Swisstarget Prediction database.The related targets of colitis were queried through GeneCards database.With the help of the Uniprot database,the protein names obtained by the screening are imported and the species is limited to Homosapiens,so that the target protein and gene information are standardized.A Venn diagram of molecular prediction and disease targets were made and the intersection genes were obtained.The String database was used to screen the core targets,and Cytoscape 3.7.2 software was used to construct the component target map and the PPI network mutual aid map.Then go through the Metascape database for GO 1function enrichment analysis and KEGG pathway enrichment analysis.The TCMSP database screened 6 active ingredients with OB≥30 and DL≥0.18.By SwissTarget Prediction database,after removing the duplicate targets,there were 137 targets left.The GeneCards database obtained 203 disease targets,a total of 19 targets same as the compound target.Metascape database GO enrichment analysis yielded 29 entries(P<0.05),and KEGG pathway enrichment yielded 5 related pathways(P<0.05).Finally,molecular docking method was used to verify the docking between the core compounds and the key targets.The pathways of B.pilosa in the treatment of colitis mainly involve cancer pathways and Rap1 signaling pathway.At the same time,quercetin and luteolin may be the core of the treatment of diseases.