基于UPLC-QTRAP-MS/MS与网络药理学的苍降辟瘟香防治新型冠状病毒肺炎的潜在活性成分研究  

Study on the potential active components of CangJiangPiWen incense against COVID-19 based on UPLC-QTRAP-MS/MS and network pharmacology

作　　者：梁迪 薛清彩 刘江碧 陈思敏[1] LIANG Di;XUE Qing-cai;LIU Jiang-bi;CHEN Si-min(School of Pharmacy,Chengdu University of Traditional Chinese Medicine,Chengdu 611137,Sichuan)

机构地区：[1]成都中医药大学药学院,四川成都611137

出　　处：《中药与临床》2023年第6期21-34,共14页Pharmacy and Clinics of Chinese Materia Medica

基　　金：成都市科技项目(2022-YF05-01876-SN)。

摘　　要：目的:对苍降辟瘟香四种主要配方成分(苍术、沉香、大叶降真香、龙肝香)防治新型冠状病毒肺炎的潜在活性成分进行鉴别与筛选。方法:应用Thermo Scientiffc vanquish超高效液相色谱-Thermo Scientiffc Q-Exactive Orbitrap离子阱质谱联用鉴定苍降辟瘟香燃烧后空气中挥发物的主要化学物质和药材来源,通过TCMSP数据库获取苍降辟瘟香的活性成分与相关靶点;通过Genecards数据库获取COVID-19的相关靶点,String数据库绘制蛋白质相互作用网络(PPI),Cytoscape软件构建“化学成分/疾病-药物靶点-基因功能相互关系图”与“化学成分/疾病-药物靶点-代谢通路相互关系图”并使用Centiscape插件筛选核心靶点;David数据库对交集靶点进行GO与KEGG富集分析,Auto dock1.5.7软件与Sailvina beta 2.0插件将筛选得到的活性成分与核心靶点进行分子对接验证,Pymol软件将分子对接结果进行可视化分析。结果:苍降辟瘟香燃烧后空气中挥发物共分离出1107个不同保留时间的一级质荷比,结合质谱一二级数据库和人工鉴定确认了其中56种化合物结构,其类别主要为苯丙素、生物碱、黄酮、苷以及萜类;以OB值≥30%、DL值≥0.18为筛选条件,获得苍降辟瘟香中药物活性成分共21个,药物-疾病交集靶点共46个,核心靶点共10个;GO与KEGG富集分析预测了379个GO功能富集条目与124条KEGG代谢通路;分子对接结果证实苍降辟瘟香中主要活性成分与核心靶点具有较为稳定的结合活性。结论:苍降辟瘟香可能通过多成分、多靶点及多通路参与COVID-19的防治。Objective:To identify and screen the potential active ingredients of four main ingredients of CangJiangPiWen incense(Cangzhu,Chenxiang,Dayejiangzhenxiang,Longganxiang)for prevention and treatment of COVID-19.Method:Thermo Scientific vanquish-HPLC-Thermo Scientific Q-Exactive Orbitrap Ion trap mass spectrometry was used to identify the main chemical substances and sources of the volatile substances in the air after the burning of CangJiangPiWen incense.The active components and related targets of CangJiangPiWen incense were obtained through TCMSP database.The relevant targets of COVID-19 was obtained through the Genecards database.Protein-protein interaction networks(PPIs)was drawn through string database.The"Chemical Component/Disease-Drug Target-Gene Function Interaction Diagram"and"Chemical Component/Disease-Drug Target-Metabolic Pathway Interaction Diagram"were constructed by cytoscape software,and the centiscape plugin was used to screen core targets.GO and KEGG enrichment analysis on intersecting targets was conducted through the David database.Through Auto dock 1.5.7 software and the Sailvina beta 2.0 plug-in,the screened active ingredients were veriffed by macromolecular docking with the core target.Finally,the results of macromolecular docking were visualized by Pymol software.Result:The results showed that a total of 1107 primary mass to charge ratios with different retention times were separated from the volatile compounds in the air after the combustion of CangJiangPiWen incense.56 compounds were conffrmed in their structures by combining mass spectrometry primary and secondary databases and manual identiffcation,with the main categories being phenylpropanoids,alkaloids,flavonoids,glycosides,and terpenes.Using OB value≥30%and DL value≥0.18 as screening conditions,a total of 21 active ingredients,46 drug disease intersection targets,and 10 core targets were obtained from CangJiangPiWen incense.GO and KEGG enrichment analysis predicted 379 GO functional enrichment entries and 124 KEGG metabolic pathw

关 键 词：苍降辟瘟香 苍术 沉香 大叶降真香 龙肝香 UPLC-QTRAP-MS/MS 网络药理学 分子对接 

分 类 号：R285.5[医药卫生—中药学]