基于UPLC-Q-TOF-MS/MS技术的经典名方黄连汤化学成分鉴定及网络药理学研究

Identification of chemical components and network pharmacology of Huanglian Decoction based on UPLC-Q-TOF-MS/MS technology

基于UPLC-Q-TOF-MS/MS技术鉴定经典名方黄连汤中的化学成分。采用Agilent ZORBAX Extend-C_(18)色谱柱(2.1 mm×100 mm,1.8μm),以0.1%甲酸水溶液(A)-乙腈(B)为流动相进行梯度洗脱,流速0.3 mL·min^(-1),柱温35℃,质谱采用电喷离子源(ESI)正、负离子模式,扫描范围m/z 100~1500条件下采集多级质谱碎片信息。通过高分辨质谱数据分析,结合参考文献数据以及对照品确认,共鉴别出134个化学成分,包括生物碱类12个、黄酮类23个、萜类及其皂苷类22个、酚类12个、香豆素类7个、氨基酸类12个、有机酸类23个及其他类化合物23个,并对化合物的药材来源进行了归属。基于前期已有的研究,选取7个成分作为指标性成分,结合网络药理学研究分析方法,通过STRING 11.0数据库,获得交集靶点蛋白与蛋白互作(PPI)的网络信息,并筛选药效作用的20个核心靶点。该研究成功采用UPLC-Q-TOF-MS/MS技术对经典名方黄连汤化学成分进行全面分析鉴定,并结合网络药理学探讨其发挥药效的核心靶点,为阐明黄连汤药效物质基础和质量控制奠定基础。

The chemical components of Huanglian Decoction were identified by ultra-performance liquid chromatography-quadrupole-time-of-flight-tandem mass spectrometry(UPLC-Q-TOF-MS/MS)technology.The gradient elution was conducted in Agilent ZORBAX Extend-C_(18)column(2.1 mm×100 mm,1.8μm)with the mobile phase of 0.1%formic acid aqueous solution(A)-acetonitrile(B)at a flow rate of 0.3 mL·min^(-1)and the column temperature of 35℃.The MS adopted the positive and negative ion mode of electrospray ionization(ESI),and the MS data were collected under the scanning range of m/z 100-1500.Through high-resolution MS data analysis,combined with literature comparison and confirmation of reference substances,this paper identified 134 chemical components in Huanglian Decoction,including 12 alkaloids,23 flavonoids,22 terpenes and saponins,12 phenols,7 coumarins,12 amino acids,23 organic acids,and 23 other compounds,and the medicinal sources of the compounds were ascribed.Based on the previous studies,7 components were selected as the index components.Combined with the network pharmacology research and analysis me-thods,the protein and protein interaction(PPI)network information of the intersection targets was obtained through the STRING 11.0 database,and 20 core targets of efficacy were screened out.In this study,UPLC-Q-TOF-MS/MS technology was successfully used to comprehensively analyze and identify the chemical components of Huanglian Decoction,and the core targets of its efficacy were discussed in combination with network pharmacology,which laid the foundation for clarifying the material basis and quality control of Huanglian Decoction.