基于指纹图谱和网络药理学对经典名方五味消毒饮质量标志物的预测分析  

Quality marker prediction analysis of Wuwei disinfection decoction based on fingerprint and network pharmacology

作　　者：涂慧 陈林 周代俊 朱美成 张水寒[1] TU Hui;CHEN Lin;ZHOU Daijun;ZHU Meicheng;ZHANG Shuihan(Hunan University of Chinese Medicine,Changsha 410208,China;Hunan Academy of Traditional Chinese Medicine,Changsha 410013,China;Hunan Xinhui Pharmaceutical Co.,Ltd.,Changsha 410200,China)

机构地区：[1]湖南中医药大学,长沙410208 [2]湖南省中医药研究院,长沙410013 [3]湖南新汇制药股份有限公司,长沙410200

出　　处：《中国药师》2024年第4期557-569,共13页China Pharmacist

摘　　要：目的 基于HPLC指纹图谱和网络药理学对五味消毒饮中的质量标志物(Q-marker)进行预测。方法 建立15批五味消毒饮的指纹图谱,并对其进行峰指认和峰归属,利用中药色谱指纹图谱相似度评价系统软件(2012年版)进行分析;通过网络药理学对核心靶点及通路进行筛选,构建“成分-靶点-通路”网络图;以Q-marker“五原则”为核心预测五味消毒饮的质量标志物。结果 15批五味消毒饮指纹图谱相似度大于0.95,标定13个共有峰,对其中11个特征峰进行指认,分别为新绿原酸、绿原酸、秦皮乙素、隐绿原酸、马钱子苷、断氧化马钱子苷、菊苣酸、异绿原酸B、异绿原酸A、异绿原酸C、蒙花苷;通过网络药理学分析,推测绿原酸、秦皮乙素、断氧化马钱子苷、菊苣酸、蒙花苷5个成分可能为五味消毒饮的潜在Q-marker,其可能通过调节肿瘤抑制因子p53/癌蛋白Mdm2、酪氨酸蛋白激酶SRC等多个基因以及胰腺癌、前列腺癌等多条癌症疾病通路来发挥抗肿瘤、抗癌功效;同时还对五味消毒饮可用于治疗新型冠状病毒肺炎进行预测分析。结论 建立的五味消毒饮HPLC指纹图谱分析方法灵敏、快速且稳定;结合网络药理学筛选出具有溯源性和可预测性,且与五味消毒饮临床应用相关的5个化合物作为其潜在Q-marker,为今后五味消毒饮的进一步研究提供参考。Objective To predict the quality marker(Q-marker)of Wuwei disinfection decoction based on HPLC fingerprints and network pharmacology.Methods Using the Chinese Medicine Chromatographic Fingerprint Similarity Evaluation System(2012 version)software,the fingerprints of 15 batches of Wuwei disinfection decoction were established,and the peaks were found and assigned to each batch.Wuwei disinfection decoction’s primary targets and routes were screened using network pharmacology,and a"component-target-pathway"network diagram was established.The five principles of the Q-marker were used to predict the quality marker in Wuwei disinfection decoction.Results The similarity of the fingerprints of 15 batches of Wuwei disinfection decoction was>0.95,13 peaks were identified,and 11 peaks were recognized as neochlorogenic acid,chlorogenic acid,esculetin,cryptochlorogenic acid,loganin,secoxyloganin,chicoric acid,isochlorogenic acid B,isochlorogenic acid A,isochlorogenic acid C and linarin.Through the pharmacological analysis of the network,it was speculated that chlorogenic acid,esculetin,secoxyloganin,chicory acid,and linarin might be potential Q-marker of Wuwei disinfection decoction,which may regulate multiple genes,such as tumou suppressor p53/oncoprotein Mdm2,tyrosine-protein kinase SRC,as well as multiple cancer pathways such as pancreatic cancer and prostate cancer,to produce anti-tumor and anti-cancer effects.At the same time,Wuwei disinfection decoction was also predicted to be used for the treatment of COVID-19.Conclusion The established HPLC fingerprinting method of Wuwei disinfection decoction was sensitive,rapid,and stable.Based on the network pharmacology results,potential Q-marker with traceability,predictability,and close relevance to the clinical application of Wuwei disinfection decoction was screened,which can provide a reference for further research on Wuwei disinfection decoction in the future.

关 键 词：五味消毒饮 质量标志物 指纹图谱 网络药理学 经典名方 肿瘤 癌症 

分 类 号：R286.0[医药卫生—中药学]