摘要
目的:采用高分辨液质联用技术结合网络药理学分析泽苓定眩汤作用靶点,同时与基于药材饮片的网络药理学预测作用靶点比较。方法:采用Q-Orbitrap高分辨液质联用技术对苓定眩汤复方制剂进行天然产物成分鉴定,并对其结构进行解析,使用pharmmapper数据库和Uniprot数据库对具有3D结构的化合物进行检索,获取对应的蛋白质及靶点信息。将上述数据库所得靶点信息进行合并,从而得到基于天然产物成分鉴定所筛选出化合物所对应的靶点集合(集合A)。使用中药系统药理学数据库与分析平台(Traditional Chinese Medicine Systems Pharmacology Database and A-nalysis Platform,TCMSP)数据库收集泽苓定眩汤组方中各药材已报道有效成分及对应靶点信息,并采用上述相同方法获取组方药材对应的已知靶点集合(集合B)。将集合A和集合B取交并集,采用蛋白相互作用分析数据库STRING绘制蛋白质-蛋白质相互作用(protein-protein interaction,PPI)网络图,利用Metascape平台对基因进行富集分析。结果:采用高分辨液质联用技术对泽苓定眩汤复方制剂进行天然产物成分鉴定,共得到582个化合物,其中与数据库比对匹配程度得分≥80分的化合物共计93个,在Pubchem中可检索到64个化合物的3D结构,基于天然产物筛选出的化合物所对应的靶点共计550个。将泽苓定眩汤中七味药材使用TCMSP数据库可得到157个靶点,其预测出的靶点数量明显少于基于天然产物成分鉴定所得靶点数量,两者交集靶点共计55个。基因本体(gene ontology,GO)功能富集分析共得到519条富集结果,其中包含55个经典通路,京都基因与基因组百科全书(kyoto ency-clopedia of genes and genomes,KEGG)富集结果得到140条代谢通路。结论:采用高分辨液质联用技术结合网络药理学所得到的泽苓定眩汤靶点和富集结果更加全面。
Objective:To explore the active targets of Rhizoma Alismatis and Poria Vertigo-Arresting Decoction using high-resolution liquid chromatography-mass spectrometry(LC-MS) combined with network pharmacology,and to compare these with predicted targets based on medicinal slices.Methods:The Q-Orbitrap high-resolution LC-MS technique was employed to identify the natural product components in Rhizoma Alismatis and Poria Vertigo-Arresting Decoction.The structures of these compounds were analyzed,and the corresponding proteins and targets were retrieved using the PharmMapper and UniProt databases.The target information from these databases was combined to form a target set based on natural product component identification(Set A).The TCMSP database was used to collect the reported active components and corresponding targets of each drug in Rhizoma Alismatis and Poria Vertigo-Arresting Decoction,resulting in another target set(Set B).The intersection of Set A and Set B was taken,and a protein-protein interaction(PPI) network was constructed using the STRING database.Gene enrichment analysis was performed using the Metascape platform.Results:The high-resolution LC-MS identified 582 compounds in Rhizoma Alismatis and Poria Vertigo-Arresting Decoction,of which 93 compounds had a full match score of ≥80 with the database,and 64 of these could be retrieved with 3D structures from PubChem.A total of 550 targets were identified based on the natural product components.The TCMSP database identified 157 targets for the seven drugs in the decoction,significantly fewer than the targets identified by natural product component identification,with 55 overlapping targets between the two methods.GO functional enrichment analysis yielded 519 enrichment results,including 55 classical pathways,and the KEGG enrichment results revealed 140 metabolic pathways.Conclusion:The combination of high-resolution LC-MS and network pharmacology provides a more comprehensive identification of the targets and enrichment results for Rhizoma Alismatis and Pori
作者
王讯
韩荣增
潘国涛
WANG Xun;HAN Rongzeng;PAN Guotao(Dongtai Hospital of Traditional Chinese Medicine,Dongtai,Jiangsu,China,224200)
出处
《河南中医》
2024年第9期1379-1385,共7页
Henan Traditional Chinese Medicine
关键词
泽苓定眩汤
网络药理学
高分辨液质联用技术
Rhizoma Alismatis and Poria Vertigo-Arresting Decoction
network pharmacology
high-resolution LC-MS
