基于化学模式识别和网络药理学分析的滑膜炎制剂质量标志物研究  

Quality markers among series of synovitis preparations based upon chemical pattern recognition and net-work pharmacology analysis

作　　者：李金笏 王一方 赵新杰 李小倩 孙实 王昭 吴晓龙 LI Jinhu;WANG Yifang;ZHAO Xinjie;LI Xiaoqian;SUN Shi;WANG Zhao;WU Xiaolong(School of Pharmacy,Henan University of Chinese Medicine,Henan Zhengzhou 450046,China;Department of Pharmacy,Luoyang Orthopedic-Traumatological Hospital of Henan Province(Henan Provincial Orthopedic Hospital),Henan Luoyang 471000,China;Department of R&D,Henan Province Luozheng Pharmaceutical Co.,Ltd.,Henan Luoyang 471013,China)

机构地区：[1]河南中医药大学药学院,河南郑州450046 [2]河南省洛阳正骨医院(河南省骨科医院)药学部,河南洛阳471000 [3]河南省洛正药业有限责任公司研发部,河南洛阳471013

出　　处：《中国医院药学杂志》2024年第22期2612-2619,共8页Chinese Journal of Hospital Pharmacy

基　　金：河南省中医药科学研究专项(编号:2023ZY3014)。

摘　　要：目的:对滑膜炎系列制剂(片剂、颗粒剂、胶囊剂)的化学成分进行表征,并结合化学计量学和网络药理学分析识别滑膜炎制剂的质量标志物。方法:采用超高效液相色谱-四级杆-飞行时间串联质谱(UHPLC-Q-TOF-MS)对52批滑膜炎制剂进行化学成分表征,以鉴定出的化学成分为研究对象,结合主成分分析和正交偏最小二乘判别分析筛选出不同产品间的差异性成分,并对差异性成分进行网络药理学分析,最终识别出滑膜炎制剂的质量标志物。结果:在正、负离子扫描模式下,共鉴别出141个化合物,通过化学模式识别分析筛选出其中的17个差异成分,最终结合网络药理学识别出迷迭香酸、紫草酸、丹酚酸B、丹酚酸A、新落新妇苷、黄杞苷、壬二酸、丹酚酸C等8个成分可能为滑膜炎制剂的潜在质量标志物。结论:不同滑膜炎产品中化学成分组成相似,但相对含量差别较大。通过结合化学成分表征、化学模式识别及网络药理学分析,筛选出了滑膜炎制剂与药效相关联的质量标志物,为滑膜炎制剂的质量控制和作用机制研究的进一步研究提供了参考和依据。OBJECTIVE To characterize the chemical components of serial synovitis preparations(tablets,granules&cap-sules)and identify their quality markers based upon chemical pattern recognition and network pharmacology analysis.METHODS The chemical components of 52 batches of synovitis preparations were characterized by ultra high performance liq-uid chromatography-quadrupole-time-of-flight mass spectrometry(UHPLC-Q-TOF-MS).The differential components among different products were screened by principal component analysis(PCA)and orthogonal partial least square discriminant analysis(OPLS-DA)and analyzed by network pharmacology.Finally the quality markers of synovitis preparations were identified.RESULTS A total of 141 compounds were characterized in positive and negative ion scanning modes and 17 different compo-nents screened by chemical pattern recognition.Finally,eight components of rosmarinic acid,shikoric acid,salvianolic acid B,salvianolic acid A,sinomenoside,xanthoside,azelaic acid and salvianolic acid C were recognized as potential quality markers of synovitis preparation through network pharmacology analysis.CONCLUSION The chemical compositions are similar in differ-ent synovitis products.However,relative contents vary widely.The quality markers related to the efficacy of synovitis prepara-tion have been screened by chemical profiling,chemical pattern recognition and network pharmacology analysis.It provides refer-ences and rationales for further researches on quality control and mechanism-of-action studies of synovitis preparations.

关 键 词：超高效液相色谱-四级杆-飞行时间串联质谱 滑膜炎制剂 化学成分表征 质量标志物 化学计量学 网络药理学 

分 类 号：R284[医药卫生—中药学] R965[医药卫生—中医学]