Biological, Catalytic and Insilico Anticancer Activities of Asymmetric Schiff Base and Metal Complexes Derived from Diethylenetriamine, Vanillin and Furfural

Antimicrobial resistance (AMR) is a global health emergency requiring innovative discovery strategies. In this work, combinatorial chemistry was employed to synthesise an asymmetric Schiff base, DVF, from diethylenetriamine, vanillin, and furfural, followed by the preparation of Mn(II), Fe(III), and Cu(II) complexes. The products were characterized using conductivity, CHNS analysis, UV‑Vis, FTIR, NMR, and XRD spectroscopy. Antimicrobial screening revealed DVF as the most active antibacterial agent compared to the precursors, while the mixed ligand complex - [Cu(DVF)(S)]_₂NO_₃ exhibited superior inhibition against Staphylococcus aureus (41 ± 1.2 mm at 500 mg/ml), surpassing chloramphenicol. DVF lacked antifungal activity, but metal coordination enhanced its spectrum. Catalytic studies demonstrated efficient methylene blue degradation, with Fe(III) and Cu(II) complexes achieving >90% removal within 20 minutes under pseudo‑first‑order kinetics (R^² > 0.98). Molecular docking against breast, prostate, and cervical cancer targets revealed favourable binding interactions, with DVF and its complexes surpassing Tamoxifen and Zometa. The Fe(III) complex (–6.5 kcal/mol) and binuclear Cu(II) complex (–7.6 kcal/mol) showed the strongest affinities, involving hydrogen bonding and π–π stacking, suggesting mechanisms of DNA intercalation, ROS generation, and apoptosis induction. Collectively, DVF and its metal complexes emerged as multifunctional scaffolds with dual biomedical and environmental applications.