Thiazole and thiophene based heterocyclic tailored TiO2nanocomposite for anti-pancreatic cancer activity against PANC-1 pancreatic cells and its unravelling photodegradation dynamics.

A novel ketothiophene derivative, (4-ethoxyphenylamino)-(4-methylphenylamino)thiazol-5-yl)thiophene-2-yl-methanone was successfully synthesized and structurally characterized using FT-IR, 13C NMR spectroscopy and density functional theory (DFT) calculations. FT-IR spectroscopy revealed key absorption peaks at 3444 cm⁻¹ (N-H), 1674 cm⁻¹ (CO), 1315 cm⁻¹ (C-N), 1233 cm⁻¹ and 586 cm⁻¹ (C-S-C) confirming the presence of secondary amine, conjugated carbonyl, arylamine and thiazole functionalities in the compound. The synthesized compound was confirmed by ¹ ³C NMR spectroscopy, showing 19 signals accounting for 23 carbon atoms. Theoretical structural optimization and vibrational spectral interpretation were carried out using the B3LYP/6-311G method in the Gaussian '09 program. The DFT-calculated HOMO-LUMO gap (0.122 a.u.) indicated favorable charge transfer characteristics. Also, an EMTTM-doped titanium dioxide nanocomposite (EMTTM-d-TiO2 NC) was synthesized via the sol-gel route to explore its photocatalytic potential. XRD confirmed the anatase crystalline phase, while SEM revealed reduced particle size (∼70 nm) and enhanced dispersion after EMTTM doping. EDAX analysis further confirmed the incorporation of sulfur, nitrogen, and carbon into the TiO₂ matrix. The photocatalytic activity of EMTTM-d-TiO₂ NC under solar irradiation achieved 90% methylene blue (MB) degradation within 40 min significantly higher than 60% for pristine TiO₂ following pseudo-first-order kinetics (k = 0.032 min⁻¹ vs. 0.018 min⁻¹). The composite also retained > 90% activity after five reuse cycles, indicating excellent durability. Furthermore, EMTTM-d-TiO₂ NC displayed potent anticancer activity against PANC-1 pancreatic cells with an IC₅₀ value of 40.03 μg mL⁻¹ attributed to reactive oxygen species (ROS) mediated oxidative stress. The dual photocatalytic and anticancer performance highlights the potential of EMTTM-d-TiO₂ NC as a multifunctional material for environmental and biomedical applications.