Synthesis of Triazole-Imine Derivatives with Antibacterial and Anticancer Potential: An Experimental and in Silico Study

This work condensed 4-hydroxybenzaldehyde and triazole-based primary amines to form triazole–imine compounds (A–D). Generated compounds revealed azomethine links in FTIR and NMR. Streptococcus pneumoniae and Bacillus subtilis antibacterial activity was measured by 0.1, 0.001, and 0.00001 mg/mL agar diffusion derivative C had the largest concentration-dependent inhibition zones of 23 mm against S. pneumoniae and 25 mm against B. subtilis. MTT also assessed PC-3 and MCF-7 cytotoxicity. The derivative A dose-dependently reduced PC-3 and MCF-7 cell viability by 4.99% and 8%, respectively, at 320 μg/mL. Docking DNA-associated protein (8RZX) explains these biological results. Docking data shows stable binding conformations, with RMSD values around 2 Å and binding energies −2.5 kcal/mol, especially for derivative C. The majority of interactions were hydrogen bonding with phosphate groups and π–π stacking with nucleobases. Experimental and computational evidence suggest triazole–imine compounds are potential antibacterial and anticancer scaffolds.