基于UPLC-Q-TOF-MS和网络药理学辨识白芍治疗原发性痛经的质量标志物  

Discovery of quality markers of Radix Paeoniae Alba on primary dysmenorrhea based on UPLC-Q-TOF-MS liquid chromatography mass spectrometry and network pharmacology

作　　者：李娜[1] 刘孜 李哲[2] 赵蓝青青 熊辉 LI Na;LIU Zi;LI Zhe;ZHAO Lanqingqing;XIONG Hui(Hebei Key Laboratory of Study and Exploitation of Chinese Medicine,Chengde Medical University,Chengde 067000,China)

机构地区：[1]承德医学院河北省神经损伤与修复重点实验室,067000 [2]承德医学院河北省中药研究与开发重点实验室

出　　处：《环球中医药》2023年第8期1516-1525,共10页Global Traditional Chinese Medicine

基　　金：国家自然科学基金青年项目(82104384);河北省高等学校科学技术研究项目(QN2021008);承德医学院高层次人才科研启动基金资助项目(202103);河北省高校重点学科建设项目(冀教高[2013]4);河北省科技厅“技术创新引导专项-科技工作会商”项目;承德医学院中药药效物质基础青年PI科技创新团队。

摘　　要：目的借助UPLC-Q-TOF-MS技术和网络药理学探究白芍治疗原发性痛经的机制,辨识其质量标志物。方法利用UPLC-Q-TOF-MS技术对白芍进行成分分析,借助网络药理学方法收集白芍活性成分和原发性痛经靶点,归纳两者交集靶点,借助DAVID平台对靶点进行GO与KEGG通路富集分析;并将核心成分与核心靶点进行分子对接,依据五原则结合文献预测白芍治疗原发性痛经的质量标志物。结果白芍提取物中鉴定出63个化合物,经筛选得到4个关键活性成分,包括芍药内酯苷、牡丹皮苷I、柚皮素和芍药内酯C,作用于6个核心靶点BCL2L1、HSP90AA1、MMP9、PPARG、VEGFA、STAT3,涉及IL-17、TNF、PI3K/Akt等信号通路。分子对接显示发现这6个核心靶点与4个活性成分有良好的亲和力,基于五原则预测出白芍治疗原发性痛经的候选质量标志物为2个。结论预测出芍药内酯苷和芍药内酯C可作为白芍治疗原发性痛经的候选质量标志物,为进一步提升白芍质量控制奠定依据。Objective To reveal the quality markers(Q-markers)of Paeoniae Radix Alba on primary dysmenorrhea(PD)by ultra performance liquid chromatography and quadrupole-time-of-flight tandem mass spectrometry(UPLC-Q-TOF-MS)and network pharmacology.Methods The ingredients of Paeoniae Radix Alba were characterized by UPLC-Q-TOF-MS.The targets of potential effective components and PD were discovered using network pharmacology.With the help of David platform,the key targets and pathways were predicted for GO and KEGG enrichment analysis.The affinity of core compounds and key targets were verified by molecular docking.Following the five principles and related references,Q-markers were identified.Results 63 components from Paeoniae Radix Alba were identified.Among them,albiflorin,mudanpioside I,naringenin,and paeonilactone C were screened as core ingredients.Six key targets including BCL2L1,HSP90AA1,MMP9,PPARG,VEGFA,and STAT3 related to the key pathways including IL-17,TNF,PI3K/Akt signaling pathway were discovered.The results of molecular docking showed that the six core targets had good affinity with the four active ingredients.Based on the five principles,two candidate Q-markers were predicted.Conclusion Albiflorin and paeonilactone C may be taken as Q-markers of Paeoniae Radix Alba on PD,which provided a solid basis for further improving the quality standard of Paeoniae Radix Alba.

关 键 词：白芍 UPLC-Q-TOF-MS 原发性痛经 分子对接 网络药理学 质量标志物 

分 类 号：R285[医药卫生—中药学]