UPLC-Q-TOF-MS/MS结合网络药理学探讨糌粑炒制铁棒锤药效物质基础及其抗炎作用机制  

ldentification of potential anti-inflammatory active ingredients in Zanba stir-fried Tiebangchui based on network pharmacology and molecular docking techniques

作　　者：王乃玉 马静 刘广欣 黎世玲 张艺[2] 张静[2] WANG Nai-yu;MA Jing;LIU Guang-xin;LI Shi-ling;ZHANG Yi;ZHANG Jing(School of Pharmacy,Chengdu University of Traditional Chinese Medicine,Chengdu 611137 Sichuan;School of Eihnic Medicine,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 [2]成都中医药大学民族医药学院,四川成都611137

出　　处：《中药与临床》2022年第6期57-62,共6页Pharmacy and Clinics of Chinese Materia Medica

基　　金：国家自然科学基金重点项目(82130113)。

摘　　要：目的:通过高效液相色谱四极杆飞行时间质谱联用技术(UPLC-Q-TOF-MS/MS)及网络药理学方法,探究糌粑炒制铁棒锤发挥抗炎作用的物质基础及机制,为其深入研究提供参考依据。方法:采用UPLC-Q-TOF-MS/MS技术,整理获得糌粑炒制铁棒锤的化学成分,在此基础上寻找与炎症相关的潜在靶点,采用网络药理学的方法对糌粑炒制铁棒锤药效物质作用机制进行研究,以其中的30种活性成分和1334种抗炎靶点蛋白为网络节点构建“分子-靶点”网络,并对相关抗炎靶点进行基于String数据库的蛋白相互作用分析和京都基因与基因组百科全书(Kyoto encyclopedia of genes and genomes,KEGG)的通路富集分析。结果:通过分析,筛选出候选活性分子和抗炎靶点,得出候选化合物分子包括Linolic acid、Magnoflorine、Flavamine、Guan-fu base A、Isopimpinellin、Delavine、2,2’-Methylenebis(6-tert-butyl-4-methylphenol)、Bergapten、Syringin。结论:本研究采用UPLC-Q-TOF-MS/MS技术对糌粑炒制铁棒锤成分进行分析鉴定,结合网络药理学和分子对接辨识其抗炎活性成分,分析其抗炎活性靶点及作用机制,探讨其药效物质基础,为其药效研究提供科学依据。Objective:Through UPLC-Q-TOF-MS/MS and network pharmacological methods,the material basis and mechanism of the anti-inflammatory effect of Zanba stir fried Tiebangchui were explored to provide a reference for further research.Method:Using UPLC-Q-TOF/MS technology and combined with reference data,the chemical components of Zanba stir-fried Tiebangchui(ZTBC)were sorted out and obtained.On this basis,the potential targets related to inflammation were found.The mechanism of action of the pharmacodynamic substances of ZTBC was studied by using the method of network pharmacology,and the"molecule target"network was constructed with 30 active components and 1334 anti-inflammatory target proteins as network nodes.The protein interaction analysis based on string database and the pathway enrichment analysis of Kyoto Encyclopedia of genes and genomes(KEGG)were carried out for the molecules related to anti-inflammatory targets.Result:Through analysis,9 candidate active molecules with high degree value and 16 anti-inflammatory targets with high degree value were screened,and the candidate compound molecules included Linolic acid,Magnoflorine,Flavamine,Guan-Fu base A,Isopimpinellin,Delavine,2,2'-methylenebis(6-tert-butyl-4-methylphenol),Bergapten and Syringin.Conclusion:In this study,UPLC-Q-TOF/MS technology is proposed to analyze and identify the components of ZTBC,identify its anti-inflammatory active components in combination with network pharmacology and molecular docking,and analyze its anti-inflammatory active target and action mechanism,so as to provide a basis for further anti-inflammatory research.

关 键 词：铁棒锤 炎症 网络药理 分子对接 

分 类 号：R285.5[医药卫生—中药学]