小儿化毒散治疗上呼吸道感染的网络药理学及分子对接研究

Network Pharmacology and Molecular Docking Study on UpperRespiratory Tract Infection Treated by Xiaoer Huadu Powder

目的:探讨小儿化毒散治疗上呼吸道感染的网络药理学机制。方法:从中药系统药理学数据库与分析平台(TCMSP)筛选小儿化毒散中的主要化学成分并收集潜在作用靶点;从GeneCards数据库、OMIM数据库及TTD数据库筛选人的上呼吸道感染疾病靶点;利用在线程序绘制韦恩图并获得小儿化毒散与上呼吸道感染的共同靶点,应用Cytoscape软件构建“中药-重要活性成分-疾病靶点”作用网络图;运用STRING平台构建蛋白质-蛋白质相互作用(PPI)网络;使用DAVID平台进行基因本体(GO)富集分析和京都基因和基因组百科全书(KEGG)通路分析;应用分子对接将化合物-靶点可视化处理。结果:小儿化毒散共筛选出131个有效化合物和相应靶点107个,上呼吸道感染筛选出7339个相关疾病靶点,并得到92个共同作用靶点,富集分析筛选后得到30个GO条目和46条KEGG信号通路,分子对接得到3个关键化合物和1个靶点。结论:小儿化毒散治疗上呼吸道感染可能通过其关键成分槲皮素、黄芩素和异鼠李素作用于IL6、HIF1A等13个关键靶点蛋白,调节炎症反应、控制缺氧机制进而发挥治疗上呼吸道感染的治疗效果。

Objective:To explore the network pharmacology mechanism of Xiaoer Huadu Powder in the treatment of upper respiratory tract infection.Methods:We screened the main chemical components of Xiaoer Huadu Powder from TCMSP database and collect potential targets;screened human upper respiratory tract infection disease targets from GeneCards database,OMIM database and TTD database;used online programs to drawy Venny diagrams and obtain pediatrics.The common target of Xiaoer Huadu Powder and upper respiratory tract infection,Cytoscape software were used to construct a network diagram of“Chinese medicine-important active ingredients-disease targets”;the STRING platform was used to construct the protein-protein interaction(PPI)network diagram display;the DAVID platform was used for GO function enrichment.We set analysis and KEGG pathway analysis;application of molecular docking to visualize compound-target.Results:A total of 131 effective compounds and 107 corresponding targets were screened out from Xiaoer Huadu Powder,7339 related disease targets were screened out from upper respiratory tract infection,and 92 common targets were obtained.30 go entries and 46 KEGG signaling pathways were obtained after enrichment analysis.A total of 3 key compounds and one target were obtained by molecular docking.Conclusion:Xiaoer Huadu Powder in the treatment of upper respiratory tract infection may exert its therapeutic effect on upper respiratory tract infection through its key components quercetin,baicalein and isorhamnetin acting on IL6、HIF1A target proteins,regulating inflammatory response,control hypoxia mechanism.