基于超高效液相色谱-串联质谱法结合网络药理学与分子对接技术探究妇科止痒片治疗阴道炎的药理机制*

作者：王宁香1，冯 婷1，李建华1，李孙寒1，杨 涛1,2，戴 航1

单位：1．广西中医药大学药学院，广西 南宁 530200； 2．广西特色中药现代产业学院，广西 南宁 530200

引用：引用：王宁香，冯婷，李建华，李孙寒，杨涛，戴航.基于超高效液相色谱-串联质谱法结合网络药理学与分子对接技术探究妇科止痒片治疗阴道炎的药理机制[J].中医药导报,2025,31(6):81-87,107.

DOI：10.13862/j.cn43-1446/r.2025.06.014

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摘要：目的：基于超高效液相色谱-串联质谱法（UPLC-MS/MS）结合网络药理学及分子对接技术分析妇科止痒片治疗阴道炎的有效成分、作用机制。方法：采用UPLC-MS/MS鉴定妇科止痒片的化学成分，利用网络药理学筛选妇科止痒片治疗阴道炎的关键成分和核心靶点，并利用分子对接技术对其进行验证。结果：共得到妇科止痒片成分20种，均有抑菌抗炎效果，其中活性成分14个，阴道炎疾病相关基因1 886个，药物与疾病存在166个交集基因。作用于阴道炎的关键靶点为丝氨酸/苏氨酸激酶1（Akt1）、肿瘤坏死因子（TNF）、表皮生长因子受体（EGFR）、基质金属蛋白酶-9（MMP-9）、缺氧诱导因子-1α（HIF-1α）等，京都基因与基因组百科全书（KEGG）富集分析显示妇科止痒片治疗阴道炎可能涉及癌症通路、磷脂酰肌醇3-激酶-丝氨酸/苏氨酸激酶（PI3K-Akt）信号通路、表皮生长因子受体（ERBB）信号通路、糖尿病并发症中的高级糖基化终末产物-受体（AGE-RAGE）信号通路。分子对接结果显示核心活性成分与关键靶点均有较好的结合效果，其中人血草碱与MMP-9的结合能为 -45.6 kJ/mol。结论：妇科止痒片抗炎药效成分主要为六氢吡啶羧酸、异嗪皮啶、四氢药根碱、原阿片碱、人血草碱、洋川芎内酯H、四氢小檗碱、药根碱、盐酸小檗碱、盐酸巴马汀、大豆苷元、（-）-松脂素、羟苯乙酯、羟基芫花素，妇科止痒片可通过多成分、多通路、多靶点治疗阴道炎。

关键词：阴道炎；妇科止痒片；超高效液相色谱-串联质谱；网络药理学；分子对接

Abstract：

Objective: To analyze the active components and mechanism of Gynecological Antipruritic Tablets in treating vaginitis based on ultra-performance liquid chromatography-tandem mass spectrometry (UPLC-MS/MS), network pharmacology, and molecular docking technology. Methods: UPLC-MS/MS was employed to identify the chemical components of Gynecological Antipruritic Tablets. Key components and core targets for treating vaginitis were screened using network pharmacology and further validated by molecular docking. Results: A total of 20 components were identified in Gynecological Antipruritic Tablets, all exhibiting antibacterial and anti-inflammatory effects, including 14 active ingredients. There were 1 886 vaginitis-related genes, with 166 overlapping genes between the drug and the disease. Key targets for vaginitis treatment included serine/threonine kinase 1 (Akt1), tumor necrosis factor (TNF), epidermal growth factor receptor (EGFR), matrix metalloproteinase-9 (MMP-9), and hypoxia-inducible factor-1α (HIF-1α). Kyoto Encyclopedia of Genes and Genomes (KEGG) enrichment analysis suggested that the therapeutic effect of Gynecological Antipruritic Tablets on vaginitis may involve pathways such as cancer signaling, phosphatidylinositol 3-kinase-serine/threonine kinase (PI3K-Akt) signaling, ERBB signaling, and advanced glycation end product-receptor (AGE-RAGE) signaling in diabetic complications. Molecular docking results demonstrated strong binding affinity between core active components and key targets, with chelerythrine and MMP-9 exhibiting a binding energy of -45.6 kJ/mol. Conclusion: The main anti-inflammatory components of Gynecological Antipruritic Tablets include pipecolic acid, isofraxidin, tetrahydrojatrorrhizine, protopine, chelerythrine, senkyunolide H, tetrahydroberberine, jatrorrhizine, berberine hydrochloride, palmatine hydrochloride, daidzein, (-)-pinoresinol, ethylparaben, and hydroxygenkwanin. Gynecological Antipruritic Tablets exert therapeutic effects on vaginitis through multiple components, pathways, and targets.

Key words：vaginitis; Gynecological Antipruritic Tablets; UPLC-MS/MS; network pharmacology; molecular docking

发布时间：2026-01-03

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