| 摘要 |
[Objectives] To investigate the anti-tumor molecular mechanism of acetylenic phenols against triple-negative breast cancer (TNBC) using network pharmacology and molecular docking approaches. [Methods] Based on team’s previous in vitro activity screening, the most active acetylenic phenols were selected for further analysis. Genes associated with triple-negative breast cancer (TNBC) were retrieved from the GAD and OMIM databases. Using Cytoscape software, a compound-target-pathway interaction network was constructed to visualize the relationships between the acetylenic phenols, their potential targets, and related pathways. Functional enrichment analysis of GO terms and KEGG pathways was performed using the DAVID database to identify key signaling mechanisms. Furthermore, molecular docking was conducted to evaluate the binding interactions between the acetylenic phenols and the potential core targets. [Results] Acetylenic phenols exhibit potential anticancer effects by modulating multiple signaling pathways, including the PI3K-Akt pathway, cell cycle pathway, and breast cancer pathway, which are closely associated with the pathophysiological processes of triple-negative breast cancer (TNBC) such as cell proliferation, apoptosis, and cell cycle regulation. Molecular docking results indicated that acetylenic phenols bind effectively to their targets via hydrogen bonding, hydrophobic interactions, and π-stacking, indicating strong binding affinity. [Conclusions] Acetylenic phenols exert anti-TNBC effects by modulating key targets, including EGFR, RAF1, ESR1, CHEK1, and CDC25C, and influencing associated signaling pathways. These findings reveal the molecular mechanism underlying their anti-TNBC activity and provide a theoretical foundation for the potential application of acetylenic phenols in TNBC treatment. |
