北豆根配方颗粒的抗炎、抗肿瘤有效成分研究——基于UPLC-Q-TOF-MS/MS与网络药理学

Analysis of Anti-inflammatory,Anti-tumor Active Components of Menispermum Rhizoma Formula Granules——Based on UPLC-Q-TOF-MS and Network Pharmacology

为探究北豆根配方颗粒抗炎、抗肿瘤有效成分及作用机制,采用超高效液相色谱—飞行时间质谱联用(UPLC-Q-TOF-MS/MS)技术对其化学成分进行分析鉴定;筛选北豆根配方颗粒主要活性成分和抗炎、抗肿瘤作用对应的靶点,构建“药物—有效成分—靶点”和核心蛋白相互作用(PPI)网络,对关键靶点进行基因本体论(GO)和京都基因与基因组百科全书(KEGG)通路富集分析,并进行分子对接验证.结果表明:北豆根配方颗粒共鉴定出33个生物碱类化合物.PPI分析发现HSP90AA1,SRC,STAT3等为北豆根配方颗粒抗炎作用核心靶点,MAPK8,MAPK14,CDK2等为抗肿瘤作用核心靶点,KEGG通路富集分析发现北豆根配方颗粒抗炎、抗肿瘤作用与癌症信号通路、表皮生长因子受体信号通路、内分泌等相关.分子对接结果显示:7个代表性化学成分与7个核心靶点均具有较低的结合能.综上所述,本研究首次基于UPLC-Q-TOF-MS/MS技术对北豆根配方颗粒化学成分进行全面分析鉴定,并通过网络药理学和分子对接技术探讨其发挥抗炎、抗肿瘤作用的有效成分及作用机制,为北豆根配方颗粒药效物质基础研究奠定基础,为其质量控制与临床应用提供参考依据.

The aim of this study was to explore the anti-inflammatory,anti-tumor active components of Menispermum Rhizoma formula granules and their mechanisms of action.Ultra-performance liquid chromatography coupled with quadrupole time-of-flight tandem mass spectrometry(UPLC-Q-TOF-MS/MS) was used to analyze the chemical components of Menispermum Rhizoma formula granules.The targets corresponding to the anti-inflammatory and anti-tumor effects of Menispermum Rhizoma formula granules were screened and drug active ingredients-target genes network and the key protein-protein interaction(PPI) network were constructed.Gene ontology(GO) and Kyoto encyclopedia of genes and genomes(KEGG) pathway enrichment analysis of key targets were performed.The molecular docking verification was performed.Finally,molecular docking technology was employed to verify the results of network analysis.The results showed that a total of 33 alkaloid compounds were identified in Menispermum Rhizoma formula granules.PPI analysis found that HSP90AA1,SRC,STAT3,etc.were the core targets of anti-inflammatory,and MAPK8,MAPK14,CDK2,etc.were the core anti-tumor targets.KEGG enrichment analysis found that the anti-inflammatory and anti-tumor effects of Rhizoma Menispermi formula granules were related to cancer signaling pathway,epidermal growth factor receptor signaling pathway and endocrine.The results of molecular docking showed low docking energies of 7 representative chemical components with 7 core targets.In summary,this study is the first to comprehensively analyze and identify the chemical components of Menispermum Rhizoma formula granules based on UPLC-Q-TOF-MS/MS technology,and explore the effective ingredients and mechanisms of its anti-inflammatory and anti-tumor effects through network pharmacology and molecular docking,which laid a foundation for the basic research on the pharmacodynamic substances of Menispermum Rhizoma formula granules and provided a reference for quality control and clinical use.