基于UPLC-Q-Exactive Orbitrap MS和网络药理学研究银甲片治疗盆腔炎的有效成分及作用机制
投稿时间:2024-02-05  修订日期:2024-03-04   点此下载全文
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作者中文名作者英文名单位中文名单位英文名E-Mail
黄雪梅 HUANG Xuemei 成都中医药大学 Chengdu University of Traditional Chinese Medicine huangxuemei5678@163.com 
丁银 DING Yin 成都中医药大学 Chengdu University of Traditional Chinese Medicine 406316638@qq.com 
苟晓玲 GOU Xiaoling 成都中医药大学 Chengdu University of Traditional Chinese Medicine gouxiaolng@qq.com 
熊双凤 XIONG Shuangfeng 成都中医药大学 Chengdu University of Traditional Chinese Medicine xshuangfeng@163.com 
宗毅 Zong Yi 成都中医药大学 Chengdu University of Traditional Chinese Medicine zongyi0609@163.com 
唐策 Tang Ce 成都中医药大学 Chengdu University of Traditional Chinese Medicine tangce@cdutcm.edu.cn 
范刚 FAN Gang 成都中医药大学 Chengdu University of Traditional Chinese Medicine fangang1111@163.com 
黄叶芳* HUANG Yefang 成都中医药大学附属医院 Hospital of Chengdu University of Traditional Chinese Medicine huangyefang@cdutcm.edu.cn 
基金项目:基于“血中伏热”研究银甲片调控miR-34/449-Notch-MCC通路修复CS大鼠输卵管纤毛的分子机制
中文摘要:目的:研究银甲片治疗盆腔炎的有效成分及作用机制。方法: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-Exactive Orbitrap MS)技术,结合文献与对照品比对鉴定银甲片的化学成分。将化学成分和盆腔炎疾病的交集靶点导入String数据库构建蛋白质-蛋白质相互作用(PPI)网络;通过DAVID数据库进行基因本体(GO)富集分析和京都基因与基因组百科全书(KEGG)通路富集分析;采用Cytoscape 3.9.1软件构建“药材-成分-靶点-通路”可视化图;利用Maestro 11.9软件进行分子对接。结果:银甲片共鉴定58个化学成分,包含黄酮类、有机酸类、萜类、生物碱类。PPI分析得到类固醇受体辅激活因子(SRC)、热休克蛋白90α家族A类成员1(HSP90AA1)、磷脂酰肌醇-3激酶调节亚基1(PIK3R1)、信号转导和转录激活因子3(STAT3)、丝裂原活化蛋白激酶3(MAPK3)5个核心靶点;KEGG结果显示银甲片主要通过磷脂酰肌醇3激酶-蛋白激酶B(PI3K-Akt)、丝裂原活化蛋白激酶(MAPK)等通路发挥作用。分子对接结果表明,木犀草苷、山奈酚、木犀草素、香叶木素等成分与SRC、HSP90AA1、PIK3R1等5个核心靶点的对接构象稳定。结论:银甲片可能通过木犀草苷、山奈酚、木犀草素、香叶木素、芹菜素等活性成分调控PI3K-Akt、MAPK等通路发挥治疗盆腔炎作用。
中文关键词:银甲片  盆腔炎  UPLC-Q-Exactive Orbitrap MS  化学成分  作用机制
 
Study on the effective components and mechanism of Yinjia tablet in the treatment of Pelvic inflammatory disease based on UPLC-Q-Exactive Orbitrap MS and network pharmacology
Abstract:Objective: To study the effective components and mechanism of Yinjia Tablet in the treatment of pelvic inflammatory disease. Methods: The chemical constituents of Yinjia Tablet were identified by UPLC-Q-Exactive Orbitrap MS technology combined with literature and reference substance comparison. The intersection targets of chemical components and pelvic inflammatory disease were imported into String database to construct protein-protein interaction (PPI) network. Gene ontology (GO) functional enrichment analysis and Kyoto Encyclopedia of Genes and Genomes (KEGG) pathways enrichment analysis was performed through the DAVID database ; Cytoscape 3.9.1 software was used to construct the visualization map of ' medicinal materials-components-targets-pathways '. Molecular docking was performed using Maestro 11.9 software. Results: A total of 58 chemical constituents were identified in Yinjia Tablet, including flavonoids, organic acids, terpenoids and alkaloids. Five core targets of teroid receptor coactivator (SRC), heat shock protein 90 alpha family class A member 1 (HSP90AA1), phosphoinositide-3-kinase regulatory subunit1 (PIK3R1), signal transducers and activators of transcription 3 (STAT3) and mitogen-activated protein kinase 3 (MAPK3) were obtained by PPI analysis. KEGG results showed that Yinjia Tablet mainly played a role through phosphatidylinositol 3 kinase-protein kinase B (PI3K-Akt), mitogen-activated protein kinase (MAPK) and other pathways. Molecular docking results showed that the docking conformation of luteoloside, kaempferol, luteolin, diosmetin and other components with SRC, HSP90AA1, PIK3R1 and other five core targets was stable. Conclusion: Yinjia Tablet may play a role in the treatment of pelvic inflammatory disease by regulating PI3K-Akt, MAPK and other pathways through active components such as luteoloside, kaempferol, luteolin, diosmetin and apigenin.
keywords:Yinjia tablet  pelvic inflammatory disease  UPLC-Q-Exactive Orbitrap MS  chemical composition  action mechanism
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