Objective To explore themechanism of Sangbaipi Decoction(SBPD)in the treatment of acute exacer-bation of chronic obstructive pulmonary disease(AECOPD).Methods The active compounds of SBPD and targets of those active c...Objective To explore themechanism of Sangbaipi Decoction(SBPD)in the treatment of acute exacer-bation of chronic obstructive pulmonary disease(AECOPD).Methods The active compounds of SBPD and targets of those active compounds were collectedfrom the TCMSP database.Then we built the AECOPD target database by OMIM,GeneCards,PharmGKB and DrugBank.The intersectional targets arethep-otentialtargets of SBPD in the treatment ofAECOPD.We built"Potential Active Compounds-Drug-AECOPDTargets"Network via Cytoscape software.Weconstruct the Protein-Protein Inter-action(PPI)network through STRING database.We analyze the PPI network and“Potential Active Compounds-Drug-AECOPD Targets”Network via CytoNCA,then we got the core targets and key active compounds of SBPDin the treatment ofAE-COPD.TheGeneOntology(GO)function enrichment and KEGG pathway enrichment on the intersection targets were analyzed by R software.The key active compounds is molecularly docked with the core target protein receptors through AutoDock Vina soft-ware,and the 2D ligand-protein interaction diagramsare drawn through LigPlot 2.2 software.ResultsThere were 109 active compounds,205 targets of SBPD.2837 targetsrelated to AECOPD were picked out.157 intersectional targets were obtained from the two datas.We get 3 coretargets(TP53,JUN,VEGFA)and five key active compounds(quercetin,luteolin,kaempferol,wogonin,arachidonic acid)of SBPD.The GO function enrichment analysis showed that 2552 entries(P<0.05),of which there were 2261 biological processes(BP)items,and 84 related items of cell composition(CC),and 207 molecular function(MF)items.KEGG pathway enrichment analysis showed that 167 signaling path-ways(P<0.05),mainly including IL 17 signaling pathway,TNF signaling pathway,HIF-1 signaling pathway.The molecular dock-ing structure shows that the key active compounds of SBPD have good affinities with the core targets.ConclusionSBPD may treatAECOPD by anti-inflammatory,anti-oxidation,airway mucus secretion reduction,and pulmonary vascular remodeling reduction.展开更多
目的运用网络药理学探究桑白皮汤治疗慢性阻塞性肺病急性加重期的关键靶点和分子机制。方法利用中药系统药理学数据库与分析平台(TCMSP)数据库检索桑白皮汤的活性成分,预测其对应靶点;利用基因库(GeneCards)、在线人类孟德尔遗传数据库(...目的运用网络药理学探究桑白皮汤治疗慢性阻塞性肺病急性加重期的关键靶点和分子机制。方法利用中药系统药理学数据库与分析平台(TCMSP)数据库检索桑白皮汤的活性成分,预测其对应靶点;利用基因库(GeneCards)、在线人类孟德尔遗传数据库(OMIM)、药品数据与综合药物靶点信息DrugBank数据库检索慢性阻塞性肺病急性加重疾病相关靶点,利用全球蛋白质资源(Uniprot)数据库将预测靶点和疾病靶点名称标准化后筛选出交集靶点,利用Cytoscape3.6.0绘制并分析中药-成分-靶点网络图。将共同靶点导入检索互作用基因/蛋白质的搜索工具(STRING)数据库获得蛋白质相互作用网络并利用Cytoscape3.6.0 CytoNCA插件筛选出核心靶点。将共同靶点导入富集分析库(Metascape)数据库进行基因本体论(GO)富集分析和京都基因与基因组百科全书(KEGG)富集分析,并利用自动对接工具(Auto Dock Tools)软件进行分子对接。结果桑白皮汤有效活性成分126个,预测对应靶点1351个,疾病相关靶点2296个,主要活性成分为槲皮素、木犀草素、山柰酚、汉黄芩素、β谷甾醇,核心靶点为肿瘤坏死因子(TNF)、白细胞介素6(IL-6)、肿瘤蛋白p53(TP53)、丝裂原激活蛋白激酶8(MAPK8)、MAPK14。GO富集分析共获得2720条,KEGG富集分析获得信号通路334条,分子对接结果表明主要活性成分可以和核心靶点结合,结合构象稳定。结论桑白皮汤可能通过多种有效成分、多个作用靶点和信号通路发挥抗炎、抗氧化等生物作用,进而具有治疗慢性阻塞性肺病急性加重的作用。展开更多
文摘Objective To explore themechanism of Sangbaipi Decoction(SBPD)in the treatment of acute exacer-bation of chronic obstructive pulmonary disease(AECOPD).Methods The active compounds of SBPD and targets of those active compounds were collectedfrom the TCMSP database.Then we built the AECOPD target database by OMIM,GeneCards,PharmGKB and DrugBank.The intersectional targets arethep-otentialtargets of SBPD in the treatment ofAECOPD.We built"Potential Active Compounds-Drug-AECOPDTargets"Network via Cytoscape software.Weconstruct the Protein-Protein Inter-action(PPI)network through STRING database.We analyze the PPI network and“Potential Active Compounds-Drug-AECOPD Targets”Network via CytoNCA,then we got the core targets and key active compounds of SBPDin the treatment ofAE-COPD.TheGeneOntology(GO)function enrichment and KEGG pathway enrichment on the intersection targets were analyzed by R software.The key active compounds is molecularly docked with the core target protein receptors through AutoDock Vina soft-ware,and the 2D ligand-protein interaction diagramsare drawn through LigPlot 2.2 software.ResultsThere were 109 active compounds,205 targets of SBPD.2837 targetsrelated to AECOPD were picked out.157 intersectional targets were obtained from the two datas.We get 3 coretargets(TP53,JUN,VEGFA)and five key active compounds(quercetin,luteolin,kaempferol,wogonin,arachidonic acid)of SBPD.The GO function enrichment analysis showed that 2552 entries(P<0.05),of which there were 2261 biological processes(BP)items,and 84 related items of cell composition(CC),and 207 molecular function(MF)items.KEGG pathway enrichment analysis showed that 167 signaling path-ways(P<0.05),mainly including IL 17 signaling pathway,TNF signaling pathway,HIF-1 signaling pathway.The molecular dock-ing structure shows that the key active compounds of SBPD have good affinities with the core targets.ConclusionSBPD may treatAECOPD by anti-inflammatory,anti-oxidation,airway mucus secretion reduction,and pulmonary vascular remodeling reduction.
文摘目的运用网络药理学探究桑白皮汤治疗慢性阻塞性肺病急性加重期的关键靶点和分子机制。方法利用中药系统药理学数据库与分析平台(TCMSP)数据库检索桑白皮汤的活性成分,预测其对应靶点;利用基因库(GeneCards)、在线人类孟德尔遗传数据库(OMIM)、药品数据与综合药物靶点信息DrugBank数据库检索慢性阻塞性肺病急性加重疾病相关靶点,利用全球蛋白质资源(Uniprot)数据库将预测靶点和疾病靶点名称标准化后筛选出交集靶点,利用Cytoscape3.6.0绘制并分析中药-成分-靶点网络图。将共同靶点导入检索互作用基因/蛋白质的搜索工具(STRING)数据库获得蛋白质相互作用网络并利用Cytoscape3.6.0 CytoNCA插件筛选出核心靶点。将共同靶点导入富集分析库(Metascape)数据库进行基因本体论(GO)富集分析和京都基因与基因组百科全书(KEGG)富集分析,并利用自动对接工具(Auto Dock Tools)软件进行分子对接。结果桑白皮汤有效活性成分126个,预测对应靶点1351个,疾病相关靶点2296个,主要活性成分为槲皮素、木犀草素、山柰酚、汉黄芩素、β谷甾醇,核心靶点为肿瘤坏死因子(TNF)、白细胞介素6(IL-6)、肿瘤蛋白p53(TP53)、丝裂原激活蛋白激酶8(MAPK8)、MAPK14。GO富集分析共获得2720条,KEGG富集分析获得信号通路334条,分子对接结果表明主要活性成分可以和核心靶点结合,结合构象稳定。结论桑白皮汤可能通过多种有效成分、多个作用靶点和信号通路发挥抗炎、抗氧化等生物作用,进而具有治疗慢性阻塞性肺病急性加重的作用。
