摘要
目的 基于网络药理学和分子对接技术探讨昆仙胶囊治疗膜性肾病(MN)作用机制.方法 通过TCMSP、SwissTargetPrediction数据库及手动检索文献收集昆仙胶囊的活性成分及作用靶点;检索GeneCards、OMIM、DrugBank、MalaCards及PharmGKB数据库获得MN相关靶点,使用Cytoscape3.8.0软件绘制韦恩图,得到昆仙胶囊治疗MN的潜在靶点,上传至STRING平台构建蛋白相互作用网络;使用Metascape进行GO及KEGG通路富集分析;使用AutoDock Vina 1.1.2软件进行分子对接,并使用PyMOL2.5.4软件绘制分子对接模式图.结果 昆仙胶囊治疗MN的活性成分共90种,包括槲皮素、雷公藤甲素、雷藤二萜醌H、雷藤二萜醌A、雷藤二萜醌B、木犀草素、山柰酚等;核心靶点包括SRC、STAT3、RELA、MAPK1、MAPK3、HSP90AA1、PIK3CA、TP53、EGFR、AKT1、ESR1、MAPK14、FOS、MYC、RHOA、TNF、VEGFA、IL6、ITGB1、STAT1、PTK2、EGF、NR3C1;GO富集结果涉及细胞对氮化合物的反应、循环系统过程、无机物质反应等,KEGG富集分析主要涉及PI3K/Akt、cAMP、TNF、JAK-STAT、mTOR、p53等信号通路;分子对接显示,核心靶点与核心活性成分对接活性较强.结论 昆仙胶囊可通过多成分、多靶点、多通路治疗MN.
Abstract
Objective To explore the mechanism of Kunxian Capsules in the treatment of membranous nephropathy(MN)based on network pharmacology and molecular docking technology.Methods The active components and action targets of Kunxian Capsules were collected through TCMSP,SwissTargetPrediction database and manual literature search.GeneCards,OMIM,DrugBank,MalaCards and PharmGKB databases were searched to obtain MN related targets.Cytoscape 3.8.0 software was used to draw Venn diagram to obtain the potential targets of Kunxian Capsules in the treatment of MN,and uploaded the targets to the STRING platform to construct the protein interaction network.Matascape database was used for GO and KEGG enrichment analysis.AutoDock Vina 1.1.2 software was used for molecular docking,and PyMOL 2.5.4 software was used to draw the molecular docking patterns.Results A total of 90 active components of Kunxian Capsules in the treatment of MN were obtained,including quercetin,triptolide,triptoquinone H,triptoquinone A,triptoquinone B,luteolin and kaempferol,etc.The core targets included SRC,STAT3,RELA,MAPK1,MAPK3,HSP90AA1,PIK3CA,TP53,EGFR,AKT1,ESR1,MAPK14,FOS,MYC,RHOA,TNF,VEGFA,IL6,ITGB1,STAT1,PTK2,EGF,NR3C1.GO enrichment results involved cell response to nitrogen compounds,circulatory system process,response to inorganic substance reaction,etc.KEGG enrichment analysis mainly involved PI3K/Akt,cAMP,TNF,JAK-STAT,mTOR,p53 and other signaling pathways.Molecular docking showed that the core target had well docking activity with the core active components.Conclusion Kunxian Capsules can treat MN through multi-components,multi-targets and multi-pathways.
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