基于UPLC-Q-Exactive-Orbitrap-MS/MS和网络药理学的七龙天胶囊治疗低氧性肺动脉高压的作用机制研究

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中文摘要：目的:基于入血成分分析、网络药理学及分子对接技术，探讨七龙天胶囊治疗低氧性肺动脉高压(hypoxic pulmonary hypertension，HPH)的作用机制。方法:采用超高效液相色谱-四级杆-静电场轨道阱质谱对七龙天胶囊含药血浆中化学成分进行系统定性分析。通过PharmMapper、GeneCards等数据库筛选入血成分及疾病的相关靶点，运用String平台进行PPI分析;通过Metascape数据库进行GO功能与KEGG通路富集分析。采用AutoDock软件对主要活性成分与关键靶点进行分子对接验证。结果:灌胃给予七龙天胶囊内容物后，自大鼠含药血浆中鉴定出32个入血成分，包括22个代谢产物和10个原型成分。化合物-疾病共有靶点120个，PPI分析筛选出10个核心靶点。KEGG富集分析发现，七龙天胶囊可能通过PI3K-Akt、HIF-1、MAPK等信号通路发挥治疗HPH的作用。结论:本研究明确了七龙天胶囊的入血成分，预测了其发挥治疗HPH的作用机制可能与调控PI3K-Akt信号通路、HIF-1α信号通路有关，为进一步研究七龙天胶囊作用机制奠定基础，并为其临床应用提供科学依据。

外文标题：Mechanism of Qilongtian Capsules in the treatment of hypoxic pulmonary hypertension based upon UPLC-Q-Exactive-Orbitrap-MS/MS and network pharmacology

外文摘要：OBJECTIVE To explore the mechanism of Qilongtian Capsules in treating hypoxic pulmonary hypertension(HPH)based upon blood components,network pharmacology and molecular docking.METHODS UPLC-Q-Exactive Orbitrap-MS/MS was utilized for systematic qualitative analysis of chemical components in plasma containing Qilongtian Cap-sules.The related targets of blood components and diseases were screened by PharmMapper,GeneCards and other databases and protein-protein interaction(PPI)was analyzed by String platform.GO and KEGG enrichment analyses were conducted by the database of Metascape.AutoDock software was employed for validating molecular docking between major active components and key targets.RESULTS A total of 32 blood components,including 22 metabolites and 10 prototype components,were identified from rat plasma after a gavage of contents of Qilongtian Capsules.There were 120 components-disease targets and 10 key targets were screened out by PPI analysis.KEGG enrichment analysis indicated that Qilongtian Capsules might play a role in the treat-ment of HPH through PI3K-Akt,HIF-1,MAPK and other signaling pathways.CONCLUSION Blood components of Qilong-tian Capsules have been clarified.And network pharmacology implies that its mechanism of treating HPH may be correlated with the regulation of PI3K-Akt/HIF-1a signaling pathway.

外文关键词：

Qilongtian CapsulesUPLC-Q-Exactive-Orbitrap-MS/MSabsorbed componentsnetwork pharmacologymolecular docking

作者：

李煜苗、曹东怡、陈冰、李争艳、余晓玲、王欣钰、袁小淋、姜艳艳

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作者单位：

北京中医药大学中药学院,北京 102488

昆明市中医医院药学部,云南昆明 650500

昆明学院医学院,云南昆明 650500

关键词：

七龙天胶囊超高效液相色谱-四级杆-静电场轨道阱质谱入血成分网络药理学分子对接

基金：

云南省中医联合青年项目云南省中医联合面上项目云南省高校基础研究联合专项

项目编号：

2019FF002-087202101AZ070001-275202001BA070001-028

出版年：

2024

DOI：

10.13286/j.1001-5213.2024.18.01

中国医院药学杂志

中国药学会

中国医院药学杂志

CSTPCD北大核心

影响因子：1.198

ISSN：1001-5213

年,卷(期)：2024.44(18)