The antitumor mechanism of Fructus liquidambaris based on network pharmacology and molecular docking
10.12206/j.issn.2097-2024.202404067
- VernacularTitle:基于网络药理学和分子对接技术研究路路通抗肿瘤的潜在机制
- Author:
Juan ZHANG
1
;
Chunmin WANG
1
Author Information
1. Department of Pharmacy, Fudan University Shanghai Cancer Center/Department of Oncology, Shanghai Medical College, Fudan University, Shanghai 200032, China.
- Publication Type:Originalarticles
- Keywords:
Fructus liquidambaris;
anti-tutmor;
network pharmacology;
molecular docking
- From:
Journal of Pharmaceutical Practice and Service
2026;44(1):32-38
- CountryChina
- Language:Chinese
-
Abstract:
Objective To predict the active components and pharmacological mechanism of F.liquidambaris in the treatment of tumor based on the network pharmacology and molecular docking. Methods The active components of F.liquidambaris were obtained by literature mining and TCMSP database. The potential targets of the active components were predicted by SwissTargetPrediction. The related targets of tumor were screened through GeneCards, OMIM, TTD, DrugBank databases. The common target sites between F.liquidambaris and tumor were obtained after getting the intersection. Through the String database combined with cytoscape software, the treatment of tumor key targets were screened by network topology parameter analysis. In addition, Metascape database was used to perform the gene ontology enrichment analysis and Tokyo Encyclopedia Enrichment analysis of the key targets for the treatment of tumor, and “component-target-pathway” network diagram was constructed. Through AutoDock Vina software, the molecular docking between the active components and targets of F.liquidambaris was verified. Results 6 active components of F.liquidambaris,29 targets related to tumor were screened out. The results of network analysis showed that F.liquidambaris might play an anti-tumor role by acting on key targets such as TP53, JUN, CASP3, ESR1, PTGS2, CASP9, CASP8 and PPARG. By KEGG enrichment analysis, targets were mainly enriched in cancer pathway, apoptosis pathway,PI3K-Akt signaling pathway, colorectal cancer pathway, small cell lung cancer pathway, P53 signaling pathway and other related pathways, involving cellular response to organic cyclic compound, apoptosis signaling pathway, hematopoiesis and other biological processes. The results of molecular docking showed that key targets and active components could be docked well, the best docking was PTGS2-isostyracin epoxide. Conclusion This study preliminarily revealed that F.liquidambari had the advantages of multiple components, multiple targets and multiple pathways in the treatment of tumor, which provided a new idea and direction for the subsequent experimental research.
