基于UPLC-Q-TOF-MS与网络药理学的锦灯笼配方颗粒抗炎、抗肿瘤有效成分的研究

Study of anti-inflammatory and anti-tumor active ingredients in Physalis Calyx Seu Fructus formula granules based on UPLC-Q-TOF-MS and network pharmacology

为探究锦灯笼配方颗粒抗炎、抗肿瘤有效成分及其作用机制,采用UPLC-Q-TOF-MS技术对锦灯笼配方颗粒进行成分分析;筛选锦灯笼配方颗粒抗炎、抗肿瘤作用对应的靶点,构建核心蛋白互作(PPI)网络和活性成分-靶点网络;对关键靶点进行GO和KEGG通路富集分析,采用AutoDock软件进行分子对接验证。结果表明:共鉴定出有机酸类、黄酮类、香豆素类和甾体类等化合物共36个。PPI分析发现TNF、AKT1、IL1β等为锦灯笼配方颗粒抗炎作用核心靶点,AKT1、EGFR、TNF等为抗肿瘤作用核心靶点,GO富集分析发现锦灯笼配方颗粒抗炎、抗肿瘤作用与急性病毒性心肌炎、癌症等信号通路相关。5个核心成分木犀草素、槲皮素、酸浆苦素G、阿魏酸、秦皮乙素与8个核心靶点具有较低的结合能。综上,基于超高效液相色谱-四极杆飞行时间串联质谱技术、网络药理学、分子对接技术初步阐述锦灯笼配方颗粒抗炎、抗肿瘤有效成分及作用机制,为锦灯笼配方颗粒药效物质基础研究奠定了试验基础,为其质量控制与临床应用提供了参考依据。

To explore the effective components of Physalis Calyx Seu Fructus formula granules and their anti-inflammatory,anti-tumor mechanisms.UPLC-Q-TOF-MS was used to analyze the components in the ethanol extract of Physalis Calyx Seu Fructus formula granules.Targets corresponding to the anti-inflammatory and anti-tumor effect of Physalis Calyx Seu Fructus formula granules were screened and the key protein-protein interaction(PPI)network and active ingredients-target genes network were constructed.GO and KEGG pathway enrichment analysis of key targets were performed and the molecular docking verification was performed with AutoDock.The results showed that a total of 36 compounds including organic acids,flavonoids,coumarins,and steroids were identified.PPI analysis found that TNF,AKT1,IL1β,etc.were core anti-inflammatory targets,and AKT1,EGFR,TNF,etc.were core anti-tumor targets.GO enrichment analysis found that core targets involved in acute viral myocarditis,cancer and other signal pathways played an anti-inflammatory and anti-tumor role.The results of molecular docking showed the low docking energy of luteolin,quercetin,physalin G,ferulic acid,esculetin with 8 core targets.In summary,this study elaborated the active components,and anti-inflammatory,anti-tumor mechanisms of Physalis Calyx Seu Fructus formula granules preliminarily based on UPLC-Q-TOF-MS analysis,network and molecular docking,laying a foundation for the basic research on the pharmacodynamic substances of Physalis Calyx Seu Fructus formula granules and providing a reference for quality control and clinical use.