基于网络药理学的苍耳丸调治鼻窦炎的分子机制研究

Study on the molecular mechanism of Canger pills for treating sinusitis based on network pharmacology

目的:基于网络药理学和分子对接分析苍耳丸治疗鼻窦炎的分子机制。方法:利用中药系统药理学数据库与分析平台(TCMSP)以及Cytoscape3.9.1筛选并判断出苍耳丸主要活性成分。通过GeneCards、OMIM等数据库获取鼻窦炎的主要靶点,运用STRING平台构建药物-疾病靶点的蛋白质相互作用(PPI)网络模型,筛选出核心靶点。采用Metascape数据平台对交集靶点进行基因本体论(GO)功能富集分析和京都基因与基因百科全书(KEGG)通路富集分析。最后使用Autodock软件对主要活性成分及核心靶点进行分子对接验证。结果:苍耳丸调治鼻窦炎的主要活性成分是槲皮素、木犀草素、β-谷甾醇等,核心靶点有细胞肿瘤抗原p53(TP53)、蛋白激酶B1(AKT1)、转录因子p65(RELA)等,在分子对接验证中,主要活性成分与核心靶点对接结果的能量均低于-5 kcal/mol,说明结合活性较好。结论:苍耳丸主要活性成分通过调节磷脂酰肌醇3激酶(PI3K)-AKT、Janus激酶-信号转导和转录激活因子(JAK-STAT)等信号通路,降低炎症因子的分泌,从而发挥治疗鼻窦炎的作用。

Objective:To analyze the molecular mechanism of Canger pills in the treatment of sinusitis based on network pharmacology and molecular docking.Methods:Traditional Chinese Medicine Systems Pharmacology Database(TCMSP)and Cytoscape 3.9.1 were used to screen and determine the main active components of Canger pills.The main targets of sinusitis were obtained through GeneCards,OMIM and other databases,and the protein interaction(PPI)network model of drug-disease targets was constructed by using STRING platform,and the core targets were screened out.Gene ontology(GO)function enrichment analysis and Kyoto Encyclopedia of Genes and Genes(KEGG)pathway enrichment analysis were performed on intersection targets using the Metascape data platform.Finally,Autodock software was used to verify the molecular docking of the main active ingredients and core targets.Results:The main active components of Canger pills for the treatment of sinusitis were quercetin,luteolin,β-sitosterol,etc.The core targets were tumor protein p53(TP53),protein kinase B1(AKT1),transcription factor p65(RELA),etc.In molecular docking validation,the energy of the main active ingredients and the core target docking results were all lower than-5 kcal/mol,indicating good binding activity.Conclusion:The main active components of Canger pills can reduce the secretion of inflammatory factors by regulating the signal pathways such as phosphatidylinositol 3 kinase-protein kinase B(PI3K-AKT)and Janus kinase-signal transduction and transcriptional activator(JAK-STAT),so as to play a role in the treatment of sinusitis.