Material Basis and Mechanism for Anti-tumor Efficacy of Isodon suzhouensis Roots Based on UPLC-Q-TOF-MS/MS and Network Pharmacology  

作　　者：Meihui DUAN Meiqi WEI Weixian YANG Weiqing ZHANG Xianji LIU Chen YAN 

机构地区：[1]Guizhou University of Traditional Chinese Medicine,Guiyang 550025,China [2]People s Hospital of Anshun City,Anshun 561000,China

出　　处：《Agricultural Biotechnology》2024年第6期69-77,共9页农业生物技术(英文版)

摘　　要：[Objectives]This study was conducted to explore the anti-tumor substances and mechanism of Isodon suzhouensis roots based on high performance liquid chromatography-quadrupole-time-of-flight mass spectrometry(UPLC-Q-TOF-MS),network pharmacology and molecular docking verification.[Methods]Main chemical composition information in I.suzhouensis roots was confirmed based on UPLC-Q-TOF-MS/MS,literature and databases.The targets of active components in I.suzhouensis roots were predicted by Swiss Target Prediction database.Relevant targets of cancer were obtained from GeneCards,OMIM,and TTD databases.The intersecting targets of drug active component targets and disease targets were obtained using Venn diagram,and a protein-protein interaction network(PPI)was constructed by using STRING database.GO enrichment analysis and KEGG pathway analysis were carried out through the Metascape database.An"active component-antitumor targets-enrichment pathway"network was constructed with the Cytoscape software.Molecular docking was used for preliminary verification.[Results]A total of 58 compounds were identified from the roots of I.suzhouensis,showing 55 antitumor active components and 202 potential targets.Network pharmacology analysis showed that I.suzhouensis roots might acted on AKT1,TP53,ALB,GAPDH,CTNNB1,SRC and other core targets through dehydrodiisoeugenol,tetramethylcurcumin,isosteviol,ursonic acid,echinocystic acid,oleanonic acid and other active compounds,regulating pathways in cancer,PI3K/Akt,lipid and atherosclerosis,prostate cancer,proteoglycans in cancer,AGE-RAGE and other pathways,thus exerting antitumor effects.The results of molecular docking verification showed that the antitumor components of I.suzhouensis roots had strong binding activity with disease target proteins.[Conclusions]The effective components of I.suzhouensis roots can exert antitumor effects through multiple components,multiple targets and multiple pathways,providing a scientific and reasonable theoretical basis for subsequent research.

关 键 词：Isodon suzhouensis roots Antitumor effect UPLC-Q-TOF-MS/MS Network pharmacology Molecular docking 

分 类 号：O62[理学—有机化学]