Synthesis, anticancer evaluation, and molecular docking studies of Vanillin-2,4-thiazolidinedione-Triazole hybrid analogues

Ten novel Vanillin-2,4-thiazolidinedione-Triazole hybrid analogues were synthesized via Knoevenagel condensation and 1,3-dipolar cycloaddition. These were tested for anticancer activity against various human cancer cell lines, including MDA-MB 231, MCF-7, A549, and FaDU, in vitro. Compound 7f (flouro & bromo substituted) showed notable inhibition of MDA-MB 231 (50.61%; IC30: 21.98 µm), while compound 7i (di-flouro substituted) significantly inhibited FaDU (52.08%; IC30: 23.57 µm). In silico studies demonstrated that 7f and 7i had strong binding affinity with SDH (-16.7, -16.5), BCL-2 (-13.7, -13.7), BCL-XL (-16.2, -16.9) and BCL-W (-17.8, -17.7). These results suggest hybrid heterocyclic systems might be promising candidates for new anticancer therapies.