基于网络药理学与分子对接探讨小儿豉翘清热颗粒治疗甲型流感的作用机制  

Exploring the mechanism of Xiaoer Chiqiao Qingre Granules in treatment of anfluenza A based on network pharmacology and molecular docking

作　　者：刘娇 周蓓[1] 易蔚[1] 陈明惠 LIU Jiao;ZHOU Bei;YI Wei;CHEN Ming-hui(Guangxi University of Chinese Medicine,Nanning 530200,China)

机构地区：[1]广西中医药大学,广西南宁530200

出　　处：《现代药物与临床》2023年第10期2451-2458,共8页Drugs & Clinic

基　　金：广西壮瑶药重点实验室课题(GXZYKF2020A-11)。

摘　　要：目的探讨小儿豉翘清热颗粒治疗甲型流感的网络药理学的作用机制。方法:运用TCMSP数据库筛选药物成分及靶点,并借助GeneCards、OMIM、TTD、PharmGkb数据库检索疾病靶点,利用Cytoscape 3.9.1构建“药物–活性成分–靶点”网络图,借助STRING构建蛋白互作网络图,筛选出核心靶点,通过DAVID数据库进行基因本体(GO)富集分析和京都基因与基因组百科全书(KEGG)富集分析,借助AutoDockTool运算分子对接结合能。结果筛选出245种药物活性成分,269个药物靶点,2045个疾病靶点,交集靶点131个。确定槲皮素、山柰酚、木犀草素、β-谷甾醇、豆甾醇、黄芩素、汉黄芩素、柚皮素为药物的关键成分,确定核心靶点为蛋白激酶B1(AKT1)、肿瘤坏死因子(TNF)、TP53、白细胞介素-6(IL-6)、IL-1B、血管内皮生长因子A(VEGFA)、信号转导和转录激活因子3(STAT3)、胱天蛋白酶3(CASP3)。分子对接结果显示各活性成分与潜在靶点结合能力良好。结论小儿豉翘清热颗粒作用机制复杂,可能与Toll样受体信号通路相关,可通过联合多靶点、多通路、多效应达到治疗甲型流感的作用。Objective To explore the network pharmacological mechanism of Xiaoer Chiqiao Qingre Granules in treatment of influenza A.Methods Drug components and targets were screened by TCMSP database,disease targets were searched by GeneCards,OMIM,TTD,and PharmGkb databases,drug-active ingredient-target network diagram was constructed by Cytoscape 3.9.1,protein interaction network diagram was constructed by STRING,and core targets were screened.GO enrichment analysis and KEGG pathway analysis were carried out through DAVID database,and molecular docking binding energy was calculated by AutoDockTool.Results 245 Active components,269 drug targets,2045 disease targets and 131 intersection targets were screened.Quercetin,kaempferol,luteolin,β-sitosterol,stigmasterol,baicalein,wogonin and naringin were identified as the key components,and the core targets were AKT1,TNF,TP53,IL-6,IL-1B,VEGFA,STAT3 and CASP3.The results of molecular docking showed that the active components had good binding ability to potential targets.Conclusion The mechanism of Xiaoer Chiqiao Qingre Granule is complex,which may be related to the signal pathway of Toll-like receptor.It can be used to treat influenza A through the combination of multi-target,multi-pathway and multi-effect.

关 键 词：小儿豉翘清热颗粒 甲型流感 网络药理学 分子对接 蛋白激酶B1 肿瘤坏死因子 

分 类 号：R285[医药卫生—中药学]