目的:基于网络药理学及分子对接技术探讨银翘散“异病同治”小儿急性上呼吸道感染(AURIC)与川崎病(KD)的共同潜在靶点及作用机制。方法:通过TCMSP数据库中查找银翘散中药物的潜在的活性化合物及靶点,通过Drug Bank,Gene Cards,TTD,OMIM...目的:基于网络药理学及分子对接技术探讨银翘散“异病同治”小儿急性上呼吸道感染(AURIC)与川崎病(KD)的共同潜在靶点及作用机制。方法:通过TCMSP数据库中查找银翘散中药物的潜在的活性化合物及靶点,通过Drug Bank,Gene Cards,TTD,OMIM和Pharm GKB数据库得到与AURIC、KD相关的靶基因。构建“药物–成分–靶点”网络,对交集靶蛋白进行GO和KEGG分析。最后对预测靶标和化合物进行分子对接验证。结果:获得108个活性成分,对应靶点257个,筛选疾病药物共同靶标142个,KEGG通路富集显示IL-17、PI3K/Akt、TNF是AURIC、KD相关的疾病通路。分子对接结果表明银翘散与BCL2、ESR1、TP53、MAPK1、AKT1均具有较强的结合活性。结论:银翘散对治疗AURIC、KD的异病同治作用具有多成分、靶点、多通路的特点。Objective: To investigate the common potential targets and mechanisms of action of Yin Qiao San in the treatment of paediatric acute upper respiratory tract infection (AURIC) and Kawasaki disease (KD) based on network pharmacology and molecular docking technology. Methods: The potential active compounds and targets of Yin Qiao San were identified in TCMSP database, and the target genes related to AURIC and KD were obtained from Drug Bank, Gene Cards, TTD, OMIM and Pharm GKB databases. A drug-component-target network was constructed, and GO and KEGG analyses were performed on the intersecting target proteins. Finally, the predicted targets and compounds were verified by molecular docking. Result: The results showed that 108 active ingredients were obtained, corresponding to 257 targets, and 142 common targets were screened. KEGG pathway enrichment showed that IL-17, PI3K/Akt, and TNF were the disease pathways related to AURIC and KD. The molecular docking results showed that Yin Qiao San had strong binding activity with BCL2, ESR1, TP53, MAPK1, AKT1. Conclusion: The heterogeneous and homoeopathic effects of Yin Qiao San on the treatment of AURIC and KD are characterised by multiple components, targets and pathways.展开更多
目的采用网络药理学与分子对接方法探究银翘散“异病同治”小儿急性上呼吸道感染(acute upper respiratory infection in children,AURIC)及小儿病毒性心肌炎(viral myocarditis in children,VMC)的共同分子机制。方法利用TCMSP数据库及...目的采用网络药理学与分子对接方法探究银翘散“异病同治”小儿急性上呼吸道感染(acute upper respiratory infection in children,AURIC)及小儿病毒性心肌炎(viral myocarditis in children,VMC)的共同分子机制。方法利用TCMSP数据库及CNKI数据库筛选银翘散的活性成分及靶点;通过GeneCards数据库和OMIM数据库分别筛选AURIC和VMC的相关靶点,获取银翘散与AURIC、VMC三者的交集靶点;利用Cytoscape 3.9.1软件构建“银翘散—成分—靶点”网络,分析重点活性成分;使用STRING数据库通过构建交集靶点的PPI网络以分析核心靶点;使用DAVID数据库对交集靶点进行GO功能和KEGG通路富集分析;利用Autodock Tools软件对核心靶点及主要成分进行分子对接。结果筛选出银翘散129个活性成分,264个作用靶点;银翘散与AURIC、VMC共119个交集靶点;银翘散—成分—靶点网络的构建得出槲皮素、山柰酚、木犀草素、柚皮素、豆甾醇为排名前5的主要成分;PPI网络构建后得出STAT3、RELA、TNF、MAPK3、AKT1为排名前5的核心靶点;GO功能富集分析获得生物过程533条、细胞组成57条、分子功能94条,其中涉及基因表达的调控、凋亡过程的调控、激素的调控、代谢产物的调控、变老、对外来刺激的反应等生物过程,KEGG通路富集分析获得144条通路。分子对接结果显示,核心靶点与重点活性成分均具有良好的结合活性。结论银翘散主要通过STAT3、RELA、TNF、MAPK3、AKT1等靶点,槲皮素、山柰酚、木犀草素、柚皮素、豆甾醇等主要活性成分和癌症信号通路、PI3K/Akt信号通路、TNF信号通路、AGE/RAGE信号、IL-17信号通路及Toll样受体信号通路等途径对AURIC、VMC发挥“异病同治”作用。展开更多
文摘目的:基于网络药理学及分子对接技术探讨银翘散“异病同治”小儿急性上呼吸道感染(AURIC)与川崎病(KD)的共同潜在靶点及作用机制。方法:通过TCMSP数据库中查找银翘散中药物的潜在的活性化合物及靶点,通过Drug Bank,Gene Cards,TTD,OMIM和Pharm GKB数据库得到与AURIC、KD相关的靶基因。构建“药物–成分–靶点”网络,对交集靶蛋白进行GO和KEGG分析。最后对预测靶标和化合物进行分子对接验证。结果:获得108个活性成分,对应靶点257个,筛选疾病药物共同靶标142个,KEGG通路富集显示IL-17、PI3K/Akt、TNF是AURIC、KD相关的疾病通路。分子对接结果表明银翘散与BCL2、ESR1、TP53、MAPK1、AKT1均具有较强的结合活性。结论:银翘散对治疗AURIC、KD的异病同治作用具有多成分、靶点、多通路的特点。Objective: To investigate the common potential targets and mechanisms of action of Yin Qiao San in the treatment of paediatric acute upper respiratory tract infection (AURIC) and Kawasaki disease (KD) based on network pharmacology and molecular docking technology. Methods: The potential active compounds and targets of Yin Qiao San were identified in TCMSP database, and the target genes related to AURIC and KD were obtained from Drug Bank, Gene Cards, TTD, OMIM and Pharm GKB databases. A drug-component-target network was constructed, and GO and KEGG analyses were performed on the intersecting target proteins. Finally, the predicted targets and compounds were verified by molecular docking. Result: The results showed that 108 active ingredients were obtained, corresponding to 257 targets, and 142 common targets were screened. KEGG pathway enrichment showed that IL-17, PI3K/Akt, and TNF were the disease pathways related to AURIC and KD. The molecular docking results showed that Yin Qiao San had strong binding activity with BCL2, ESR1, TP53, MAPK1, AKT1. Conclusion: The heterogeneous and homoeopathic effects of Yin Qiao San on the treatment of AURIC and KD are characterised by multiple components, targets and pathways.
