基于网络药理学和分子对接的复方一枝黄花喷雾剂治疗上呼吸道感染的作用机制研究

Mechanism of Fufang Yizhihuanghua Spray in the Treatment of Upper Respiratory Tract Infection Based on Network Pharmacology and Molecular Docking

目的:探讨复方一枝黄花喷雾剂治疗上呼吸道感染的作用机制。方法:借助中药系统药理学数据库与分析平台筛选出复方一枝黄花喷雾剂的化学成分,在Swiss Target Prediction数据库中预测其成分的靶点,结合GeneCards等数据库中得到的上呼吸道感染相关靶点,将交集靶点与活性成分导入Cytoscape 3.9.0软件,获取成分-潜在靶点-疾病的相互作用网络,通过STRING数据库对交集靶点进行蛋白质-蛋白质相互作用(PPI)分析,筛选出关键靶点进行基因本体功能富集分析、京都基因与基因组百科全书(KEGG)通路富集分析,并利用AutoDockTools 1.5.7软件对度值排序较高的核心成分及核心靶点开展分子对接预测其结合活性。结果:复方一枝黄花喷雾剂相关成分靶点与疾病靶点取交集后得235个基因靶点,作为复方一枝黄花喷雾剂治疗上呼吸道感染疾病的潜在靶点,构建PPI网络并进行拓扑分析后得到95个关键靶点;KEGG富集分析结果显示,通路主要集中在磷脂酰肌醇3激酶-蛋白激酶B(Akt)信号通路。分子对接结果显示,核心成分槲皮素、木犀草素等可与核心靶点前列腺素内过氧化物合酶2、Akt1和半胱天冬酶3等稳定结合。结论:研究结果预测并验证了复方一枝黄花喷雾剂治疗上呼吸道感染的作用机制,为进一步深入研究奠定了基础。

OBJECTIVE:To probe into the mechanism of Fufang Yizhihuanghua spray in the treatment of upper respiratory tract infection.METHODS:Components of Fufang Yizhihuanghua spray were selected by using Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform.The targets were predicted in Swiss Target Prediction database.Combined with the upper respiratory tract infection-related targets obtained from GeneCards and other databases,the intersection targets and active components were imported into Cytoscape 3.9.0 software to obtain the interaction network of component-potential target-disease.Protein-protein interaction(PPI)analysis of intersection targets was performed by using STRING database.Key targets were selected for gene ontology functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes(KEGG)pathway enrichment analysis.AutoDockTools 1.5.7 software was used to predict the binding activity of core components and core targets with high degree ranking.RESULTS:Totally 235 gene targets were obtained after the intersection of the relevant component targets and disease targets of FufangYizhihuanghua spray as potential targets for the treatment of upper respiratory tract infection.PPI and Topology analysis identified 95 key targets.KEGG enrichment analysis showed that the pathway was mainly concentrated in the PI3K-Akt signaling pathway.Molecular docking results showed that the core components such as quercetin and luteolin,can stably bind to the core targets such as PTGS2,Akt1,and CASP3.CONCLUSIONS:The results predicts and verifies the mechanism of Fufang Yizhihuanghua spray in the treatment of upper respiratory tract infection,and lays foundation for further research.