基于HPLC指纹图谱和网络药理学的消炎退热颗粒质量标志物(Q-Marker)预测

Prediction of quality markers for Xiaoyan Tuire Granules based on HPLC fingerprint and network pharmacology

目的基于指纹图谱和网络药理学方法,分析预测消炎退热颗粒质量标志物(quality markers,Q-Marker)。方法采用HPLC法,以秦皮乙素为参照,建立20批消炎退热颗粒的指纹图谱。采用《中药色谱指纹图谱相似度评价系统》(2012A版)对20批样品进行相似度评价,确定共有峰。通过与单味药材溶液和混合对照品溶液色谱峰进行对比,对共有峰进行药味归属,并指认化学成分。采用聚类分析进行分类评价,运用有监督模式偏最小二乘法-判别分析筛选出造成组间差异的主要标志性成分。采用网络药理学筛选和分析消炎退热颗粒相关的作用靶点和通路,构建“成分-靶点-通路”网络图,预测消炎退热颗粒的Q-Marker。结果成功建立21个共有峰的指纹图谱,筛选出4个差异成分可作为消炎退热颗粒差异标志物,分别为秦皮乙素、新绿原酸、菊苣酸和咖啡酸,作为网络药理学研究对象。网络药理学结果显示筛选出4种差异成分均可作为潜在Q-Marker。结论建立的HPLC指纹图谱分析方法准确度高、稳定性好,较全面、直观地反映了消炎退热颗粒整体化学成分信息,筛选出4个可作为消炎退热颗粒潜在Q-Marker的化学成分,为消炎退热颗粒质量的全面控制提供参考,同时也为消炎退热颗粒药效关联物质基础的研究及作用机制的探索奠定基础。

Objective To analyze and predict the potential Q-markers of Xiaoyan Tuire Granules(消炎退热颗粒,XTG)based on fingerprints and network pharmacology methods.Methods The fingerprints of 20 batches of XTG were established by using HPLC method with esculetin as a reference.Using“Chinese Medicine Chromatographic Fingerprint Similarity Evaluation System”(2012A version),20 batches of samples were evaluated for similarity and common peaks were determined.By comparing with the chromatographic peaks of the single medicinal solution and the mixed reference solution,the common peaks were assigned,and the medicinal taste and the chemical components were assigned.Cluster analysis was used for classification,and the supervised model partial least squares method-discriminant analysis(PLS-DA)was used to screen out the main marker components that cause differences between groups.Using network pharmacology to screen and analyze the relevant targets and pathways of XTG,construct a“compound-target-pathway”network to predict the potential quality markers(Q-Marker)in XTG.Results The fingerprints of 21 common peaks were successfully established,and four different components were screened out as differential markers of XTG,namely esculetin,neochlorogenic acid,cichoric acid and caffeic acid,which were used as the research object of network pharmacology.The results of network pharmacology showed that the four different components were selected as potential quality markers.Conclusion The established HPLC fingerprint analysis method has high accuracy and good stability,and reflects the overall chemical composition information of XTG more comprehensively and intuitively.Four chemical components that can be used as potential quality markers of XTG were screened out.It provides a reference for the comprehensive control of the quality of XTG,and also lays a foundation for the study of the substance basis of the drug efficacy of XTG and the exploration of the mechanism of action.