| 作者 |
Meihui DUAN1,2, Meiqi WEI1,2, Weixian YANG1,2, Weiqing ZHANG2, Xianji LIU2, Chen YAN2 |
| 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. |
