基于网络药理学和分子对接探究苍耳子治疗鼻炎的作用机制

Based on network pharmacology and molecular docking to explore the mechanism of Xanthium sibiricum in treating rhinitis

目的基于网络药理学研究苍耳子中的有效化合物,分析预测苍耳子治疗鼻炎的潜在作用靶点、通路以及机制。方法使用TCMSP、TCMID、BATMAN-TCM等数据库筛选获得苍耳子中的有效成分,利用Stitch、STP等数据库预测活性成分的潜在作用靶点,从OMIM、TTD、DrugBank等数据库中获得鼻炎相关靶点,建立“活性成分-靶点-疾病”网络和蛋白互作PPI网络,利用DAVID数据库对核心靶点进行GO功能分析和KEGG通路富集。通过Omicshare 3.0对分析富集结果进行可视化处理。最后,进行分子对接,获得结合分数。结果筛选得到鼻炎疾病潜在靶点397个,苍耳子得到活性成分53种,潜在药物靶点2935个,核心靶点16个,GO生物过程125条,KEGG信号通路46条。结论初步探究了苍耳子治疗鼻炎的活性成分及其治疗鼻炎的作用机制,可以为进一步发掘苍耳子治疗鼻炎的物质基础和作用机制提供参考。

Objective To study the effective compounds in Xanthium sibiricum based on network pharmacology,to analyze and predict the potential targets,pathways and mechanisms of Xanthium sibiricum in the treatment of rhinitis.Methods The TCMSP,TCMID,BATMAN-TCM and other databases were used to screen and obtain the active ingredients in Xanthium.Stitch and STP databases were used to predict the potential targets of active ingredients,and the rhinitis related targets were obtained from OMIM,TTD,DrugBank and other databases.The“active ingredient-target-disease”network and protein interaction PPI network were established,and the DAVID database was used to perform GO function analysis and KEGG pathway enrichment of key targets.And Omicshare 3.0 was employed to visualize the analysis and enrichment results.Finally,molecular docking was performed to obtain the binding score.Results By network pharmacology,397 potential targets of rhinitis were obtained.The 53 active components,2935 corresponding targets,16 core targets,125 GO biological processes and 46 KEGG signaling pathways in Xanthium sibiricum were obtained.Conclusion The active ingredients of Xanthium sibiricum for rhinitis and the related action mechanism for rhinitis were preliminarily explored,which can provide a reference for further exploring the material basis and action mechanism of Xanthium sibiricum for rhinitis.