基于指纹图谱结合化学模式识别以及网络药理学筛选经典名方旋覆代赭汤的质量标志物  

Screening of quality markers of Xuanfu Daizhe decoction based on fingerprint,chemical pattern recognition and network pharmacology

作　　者：汪怡[1] 郭曼曼 徐倩菲 徐韫妍 张泽鹏 刘菊[1] WANG Yi;GUO Man-man;XU Qian-fei;XU Yun-yan;ZHANG Ze-peng;LIU Ju(Kunshan Hospital of Traditional Chinese Medicine,Kunshan Jiangsu 215300)

机构地区：[1]昆山市中医医院,江苏昆山215300

出　　处：《中南药学》2025年第2期385-391,共7页Central South Pharmacy

基　　金：江苏省自然科学基金青年项目(No.BK20180265);江苏省中药骨干人才高级研修项目;苏州科技计划项目(No.SKY2022076);南京中医药大学自然科学基金项目(No.XZR2021076);昆山市社会发展项目(No.KS2234)。

摘　　要：目的通过指纹图谱结合化学模式识别以及网络药理学筛选旋覆代赭汤的质量标志物。方法用不同方法制备15批旋覆代赭汤供试品,建立UPLC指纹图谱并进行共有峰指认和相似度评价。运用聚类分析及正交偏最小二乘判别分析等化学模式识别方法对指纹图谱进行研究,寻找造成差异的标志性成分,再运用网络药理学预测标志性成分的作用靶点和通路,构建“成分-靶点-通路”网络图,并进行细胞实验验证,从而筛选出旋覆代赭汤的质量标志物。结果15批旋覆代赭汤中共有23个共有峰,指认出其中16个成分并对其进行归属,化学模式识别分析寻找出4个差异标志性成分。通过网络药理学筛选出这4个成分的20个关键靶点和20条关键信号通路,通过细胞实验,发现旋覆代赭汤可显著抑制脂多糖诱导的巨噬细胞RAW264.7炎症模型中STAT3和JAK2磷酸化,结果表明绿原酸、1,5-二咖啡酰奎宁酸、1-O-乙酰旋覆花内酯、人参皂苷Rb1这4个成分可作为旋覆代赭汤潜在的质量标志物。结论该方法筛选出4个可作为旋覆代赭汤潜在质量标志物的化学成分,为旋覆代赭汤质量标准的建立提供了基础和借鉴,同时也为旋覆代赭汤相关制剂的开发提供参考。Objective To screen the quality markers of Xuanfu Daizhe decoction by fingerprint,chemical pattern recognition and network pharmacology.Methods Totally 15 batches of Xuanfu Dianzhe decoction were prepared by different methods.UPLC fingerprint was established,and common peak identified and similarity evaluated.Chemical pattern recognition methods such as cluster analysis and orthogonal partial least squares discriminant analysis were used to determine the components for the differences,and then network pharmacology was used to predict the target and pathway of the signature components.A component-target-pathway network map was established and verified by cell experiments.The quality markers of Xuanfu Daizhe decoction were selected.Results Totally 23 common peaks were found in 15 batches of decoction,and 16 components were identified and attributed.Chemical pattern recognition found 4 landmark components.By network pharmacology,20 key targets and 20 key pathways of these 4 components were screened out.In the experiments,Xuanfu Daizhe decoction greatly inhibited the phosphorylation of STAT3 and JAK2 in the LPS-induced macrophage RAW264.7 inflammatory model.Chlorogenic acid,1,5-dicaffeoyl quinic acid,1-O-acetyl uncinolactone and ginsenoside Rb1 could be potential quality markers for Xuanfu Daizhe decoction.Conclusion The method screened out 4 potential quality markers for Xuanfu Daizhe decoction,providing reference for the establishment of quality standard of Xuanfu Daizhe decoction,and development of other preparations.

关 键 词：旋覆代赭汤 指纹图谱 化学模式识别 网络药理学 质量标志物 

分 类 号：R283.6[医药卫生—中药学]