UPLC-Q-Orbitrap HRMS结合网络药理学分析辛夷鼻炎合剂化学成分及治疗鼻炎机制

作者：粟洁莹，孙宗喜，杨 梅，唐红珍，卢蓉萍，魏江存，赵湘培

单位：广西中医药大学附属国际壮医医院壮瑶医药研究实验室，广西 南宁 530201

引用：引用：粟洁莹，孙宗喜，杨梅，唐红珍，卢蓉萍，魏江存，赵湘培.UPLC-Q-Orbitrap HRMS结合网络药理学分析辛夷鼻炎合剂化学成分及治疗鼻炎机制[J].中医药导报,2026,32(4):88-95.

DOI：10.13862/j.cn43-1446/r.2026.04.014

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摘要：

目的：利用超高效液相色谱-四极杆/静电场轨道阱高分辨质谱（UPLC-Q-Orbitrap HRMS）结合网络药理学及分子对接技术系统性探索辛夷鼻炎合剂治疗鼻炎的潜在作用机制。方法：通过UPLC-Q-Orbitrap HRMS液质联用、中医药系统药理学数据库与分析平台（TCMSP）、SwissTargetPrediction数据库筛选并获取“辛夷鼻炎合剂”的主要活性成分及其作用靶点；利用疾病基因网络（DisGeNet）、人类基因综合数据库（GeneCards）、药物靶标数据库（DrugBank）、治疗靶点数据库（TTD）和人类孟德尔遗传数据库（OMIM）检索鼻炎相关靶点；药物与疾病的靶点绘制韦恩图得到350个共同靶点；以STRING在线分析平台分析药物与疾病共同靶点，进行蛋白质-蛋白质相互作用网络构建；利用DAVID生物信息数据库对药物与疾病共同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，并利用Cytocsape 3.10.2软件构建“药物-成分-靶点-疾病”网络图。最后通过AutoDock软件进行分子对接，并采用PyMol软件进行可视化分析。结果：辛夷鼻炎合剂共筛选出78个有效化学成分，其核心成分与鼻炎交集靶点350个。辛夷鼻炎合剂治疗鼻炎的作用机制主要涉及脂质和动脉粥样硬化、晚期糖基化终末产物与其受体（AGE-RAGE）信号通路以及MAPK信号通路等调节通路。辛夷鼻炎合剂主要成分木犀草素与核心靶点磷酸甘油醛脱氢酶（GAPDH）有较高的亲和力。结论：辛夷鼻炎合剂可能通过其有效成分齐墩果酸、木犀草素、槲皮素、小檗碱、咖啡酸、黄芩素与肿瘤坏死因子（TNF）、白细胞介素-6（IL-6）、GAPDH、蛋白激酶B（Akt1）、肿瘤蛋白p53（TP53）、白蛋白（ALB）等治疗鼻炎的相关靶点，通过调控AGE-RAGE、丝裂原活化蛋白激酶（MAPK）、磷脂酰肌醇3-激酶-蛋白激酶B（PI3K-Akt）、C型凝集素受体（C-type lectin receptor）等关键通路以及其相关蛋白聚糖等发挥治疗鼻炎的作用。

关键词：鼻炎；辛夷鼻炎合剂；UPLC-Q-Orbitrap HRMS；网络药理学；分子对接

Abstract：

Objective: To systematically explore the potential therapeutic mechanisms of Xinyi Rhinitis Mixture  (辛夷鼻炎合剂) in the treatment of rhinitis by using ultra-performance liquid chromatography-quadrupole/orbitrap high-resolution mass spectrometry (UPLC-Q-Orbitrap HRMS) combined with network pharmacology and molecular docking techniques. Methods: The main active components of Xinyi Rhinitis Mixture and their corresponding action targets were screened and obtained by UPLC-Q-Orbitrap HRMS, the Traditional Chinese Medicine Systems Pharmacology Database and Analysis Platform (TCMSP) and the SwissTargetPrediction database. Rhinitis-related targets were retrieved from the DisGeNet, GeneCards, DrugBank, Therapeutic Target Database (TTD) and Online Mendelian Inheritance in Man (OMIM) databases. A Venn diagram was plotted for the drug and disease targets, yielding 350 common targets. The STRING online analysis platform was used to analyze the common targets of the drug and disease and construct a protein-protein interaction (PPI) network. The DAVID bioinformatics database was employed to perform Gene Ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathway enrichment analysis on the common targets, and the Cytoscape 3.10.2 software was used to construct the "drug-component-target-disease" network diagram. Finally, molecular docking was performed by the AutoDock software, and visual analysis was conducted by the PyMol software. Results: A total of 78 effective chemical components were identified in Xinyi Rhinitis Mixture, and 350 common targets were obtained from the intersection of the action targets of its core components and rhinitis-related targets. The therapeutic mechanisms of Xinyi Rhinitis Mixture for rhinitis mainly involve regulatory pathways such as lipid and atherosclerosis, the advanced glycation end product-receptor for advanced glycation end products (AGE-RAGE) signaling pathway and the mitogen-activated protein kinase (MAPK) signaling pathway. Luteolin, a major component of the mixture, showed high affinity for glyceraldehyde-3-phosphate dehydrogenase (GAPDH), the core target. Conclusion: Xinyi Rhinitis Mixture may exert its anti-rhinitis effects by acting on the rhinitis-related targets including tumor necrosis factor (TNF), interleukin-6 (IL-6), GAPDH, protein kinase B (Akt1), tumor protein p53 (TP53) and albumin (ALB) through its effective components such as oleanolic acid, luteolin, quercetin, berberine, caffeic acid and baicalein. It exerts the therapeutic effects by regulating the key signaling pathways including the AGE-RAGE, MAPK, phosphatidylinositol 3-kinase-protein kinase B (PI3K-Akt) and the C-type lectin receptor pathways, as well as their related proteoglycans.

Key words：rhinitis; Xinyi Rhinitis Mixture; UPLC-Q-Orbitrap HRMS; network pharmacology; molecular docking

发布时间：2026-04-26

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