基于HPLC指纹图谱和分子对接技术研究清热颗粒治疗上呼吸道感染的物质基础及作用机制  

The Material Basis and Mechanism of Qingre Ggranules(清热颗粒)in the Treatment of Upper Respiratory Tract Infection Based on HPLC Fingerprint and Molecular Docking Technology

作　　者：邱琼华 韦倩 张蓓 李隽永 覃世逆[3] 梁学政 QIU Qionghua;WEI Qian;ZHANG Bei;LI Juanyong;QIN Shini;LIANG Xuezheng(Liuzhou Traditional Chinese Medical Hospital/Liujcouh Si Ywcuengh YihYen,Liuzhou Guangxi 545001,China;Liuzhou Key Laboratory for Preparation Development of Chinese Materia Medica(Zhuang and Yao),Liuzhou Guangxi 545001,China;The Fourth Affiliated Hospital of Guangxi Medical University,Liuzhou Guangxi 545005,China)

机构地区：[1]柳州市中医医院/柳州市壮医医院,广西柳州545001 [2]柳州市中药(壮瑶药)制剂研发重点实验室,广西柳州545001 [3]广西医科大学第四附属医院,广西柳州545005

出　　处：《中医药导报》2024年第5期50-57,共8页Guiding Journal of Traditional Chinese Medicine and Pharmacy

基　　金：柳州市重点科技计划项目(2019BE10601);广西中药壮瑶药院内制剂孵化项目(桂中医发[2021]7号文);北京康盟医学科学发展基金项目(B21103DS)。

摘　　要：目的:基于HPLC指纹图谱和网络药理学分析清热颗粒治疗上呼吸道感染的物质基础及作用机制。方法:建立清热颗粒的HPLC指纹图谱并进行相似度评价,采用聚类分析(CA)、主成分分析(PCA)、正交偏最小二乘判别分析(OPLS-DA)等化学识别模式,筛选出对指纹图谱差异化影响较大的共有峰,并以共有峰中指认出的化学成分开展网络药理学分析;使用Cytoscape软件筛选出清热颗粒治疗上呼吸道感染的核心靶点,结合GO及KEGG富集结果绘制“成分-靶点-通路”网络图,预测清热颗粒的药效成分并分析其作用机制;采用AutoDock Tools软件、CMD命令程序对关键靶点和成分进行分子对接验证。结果:建立了10批清热颗粒的HPLC指纹图谱,相似度大于0.9;CA、OPLS-DA化学识别模式将10批样品分为3类,PCA获得了4个主成分;通过对照品指认了10个共有峰,以其中的7个关键化合物开展网络药理学分析,7个关键化合物可通过多个靶点及通路发挥作用,且核心靶点与相关化合物的对接结合能均小于-5 kcal/mol。结论:清热颗粒可调控ACTB、MMP9、HSP90AA1、CASP3、AKT1、ESR1等核心靶点,调节IL-17、TNF等信号通路从而发挥治疗上呼吸道感染的作用;秦皮乙素、绿原酸、新绿原酸可能是清热颗粒的核心药效成分。Objective:To analyze the material basis and mechanism of action of Qingre granules for treating upper respiratory tract infection based on HPLC fingerprint and network pharmacology.Methods:The fingerprint of Qingre granules was established to evaluate the similarity.CA,PCA,OPLS-DA and other chemical identification modes were used to screen out the common peaks that have a large impact on the differentiation of the fingerprint.The chemical components identified in these common peaks were applied to carry out network pharmacology analysis.Cytoscape software was used to screen out the core targets of Qingre granules for treating upper respiratory tract infection.GO and KEGG enrichment results were combined to construct a"component-target-pathway"network diagram,and predict the effective components of Qingre granules and analyze their mechanism of action.Finally,AutoDock Tools software and CMD command program were used to perform molecular docking verification of key targets and components.Results:The HPLC fingerprints of 10 batches of Qingre Granules were established,and their similarity was greater than 0.9.The CA and OPLS-DA chemical identification modes divided the 10 batches of samples into 3 categories,while PCA obtained 4 principal components.A total of 10 common peaks were identified by reference substances,and network pharmacology analysis was carried out with 7 key compounds among them.The 7 key compounds could exert their effects through multiple targets and pathways,and the binding energy of the core targets and related compounds was less than-5 kcal/mol.Conclusion:Qingre granules could regulate ACTB,MMP9,HSP90AA1,CASP3,AKT1,ESR1 and other core targets,and participate in IL-17,TNF and other signaling pathways to exert therapeutic effects on upper respiratory tract infection.Aesculetin,chlorogenic acid and neochlorogenic acid were the core effective components of Qingre granules.

关 键 词：上呼吸道感染 清热颗粒 指纹图谱 化学模式识别分析 网络药理学 

分 类 号：R284.1[医药卫生—中药学]