Research Information System
Journal of Molecular Structure, vol.1339, 2025 (SCI-Expanded)
Breast cancer is the second leading cause of mortality among women worldwide, necessitating the development of innovative therapeutic agents. We synthesized and characterized a triazine core Schiff base (TCSB), N,N',N''-tris[(2-hydroxyphenyl)methylene]-1,3,5-triazine-2,4,6-triamine, as a potential breast cancer therapeutic. TCSB was obtained via condensation of melamine with salicylaldehyde and analyzed for solubility, optical (UV–Vis), and structural properties using FTIR, ¹H[sbnd]NMR, and ¹³C[sbnd]NMR spectroscopy. To explore its therapeutic potential, we employed bioinformatics tools to investigate the interaction of TCSB with key proteins implicated in breast cancer progression, including EGFR, mTOR, ERα, and PR. After in silico analysis, wet lab validation of the anticancer effect of the compound was analysed on double-positive breast cancer cells (MCF7) with MTT assay and a cell adherence assay. Synthesized TCSB showed solubility in DMSO and UV Vis maximum absorbance peak at 334 nm. FTIR spectra show the salicylic aldehyde peaks at 3187 and 3064 cm-1 and triazine peaks at 1609, 1587, and 1557 cm-1. 1H NMR and ¹³C[sbnd]NMR spectroscopy further confirm the successful synthesis of the compound in purified form. Docking results revealed strong binding affinities with EGFR, mTOR, PR, and ERα, with docking scores of -136.4, -147.5, -146.8, and -134.9, respectively. Molecular dynamics simulations further indicated that the EGFR, mTOR, and PR complexes exhibited greater stability. In vitro, study results showed that TCSB cytotoxicity against breast cancer cells increases with increased concentration and decreases with time. The results provide a strong basis for further validating and developing novel breast cancer therapeutics.