目的 基于网络药理学和分子对接探究苍耳子散治疗过敏性鼻炎的作用机制。方法 利用TCMSP、GeneCards、OMIM数据库筛选出苍耳子散治疗过敏性鼻炎的潜在作用靶点;运用Cytoscape 3.7.1软件构建苍耳子散-活性成分-靶点网络,并筛选出苍耳子散治疗过敏性鼻炎的核心成分;将苍耳子散治疗过敏性鼻炎的潜在作用靶点导入STRING平台,通过通过Cytoscape 3.7.1软件构建蛋白相互作用(PPI)网络,并筛选出核心靶点。使用DAVID数据库对苍耳子散治疗过敏性鼻炎的潜在作用靶点进行基因本体论(GO)功能富集分析和京都基因与基因组百科全书(KEGG)通路富集分析。利用AutoDock Vina 1.1.2软件对关键成分与关键靶点进行分子对接。结果 共收集苍耳子散的活性成分62个,苍耳子散与过敏性鼻炎的共同靶点214个,其中丝裂原活化蛋白激酶3(MAPK3)、信号传导与转录激活因子3(STAT3)、苏氨酸蛋白激酶(AKT1)等可能为治疗过敏性鼻炎的关键靶点。通过GO富集分析得到苍耳子散治疗过敏性鼻炎的作用基因靶点参与622个生物学过程、62个细胞成分、152个分子功能;KEGG分析得到162条通路,主要与免疫反应、细胞调控和受体等相关通路有关。分子对接证实核心靶点STAT3、MAPK3能自发地与关键成分芫花素、亚油酸乙酯等结合。结论 苍耳子散主要通过芫花素、亚油酸乙酯等与STAT3、MAPK3的结合来参与免疫、炎症相关信号通路和生物细胞过程的调节,最终起到治疗过敏性鼻炎的作用。

Objective To explore the Mechanism of Cangerzi Powder in treatment of allergic rhinitis based on network pharmacology and molecular docking. Methods TCMSP, Gene Cards and OMIM database were used to screen out the common targets of Cangerzi Powder and allergic rhinitis, so as to obtain the potential targets of Cangerzi Powder in treatment of allergic rhinitis. Potential targets of Cangerzi Powder in treatment of allergic rhinitis were introduced into the STRING platform, and core targets were selected by constructing the protein interaction (PPI) network through Cytoscape 3.7.1 software. DAVID database was used for gene ontology (GO) enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis of potential targets of Cangerzi Powder in treatment of allergic rhinitis. AutoDock Vina 1.1.2 software was used for molecular docking of key components and key targets. Results A total of 62 active ingredients of Cangerzi Powder were collected, and 214 common targets of Cangerzi Powder and allergic rhinitis were identified, among which MAPK3, STAT3, and AKT1 may be the key targets for the treatment of allergic rhinitis. Through GO enrichment analysis, it was found that the gene targets of Cangerzi Powder in treatment of allergic rhinitis were involved in 622 biological processes, 62 cellular components, and 152 molecular functions. KEGG analysis obtained 162 pathways, mainly related to immune response, cell regulation and receptors, and other related pathways. Molecular docking confirmed that the core targets STAT3 and MAPK3 could spontaneously bind to key components such as genkwanin and mandenol. Conclusion Cangerzi Powder mainly combines genkwanin and mandenol with STAT3 and MAPK3 to participate in the regulation of immune and inflammation-related signaling pathways and biological cell processes, and finally plays a role in the treatment of allergic rhinitis.

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甘肃省科技重点研发计划项目(21YF5FA109)