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A new series of thiazolidinone linked 1,2,3-triazole hybrids  5a-h  was designed and synthesized using the copper-catalyzed Huisgen azide-alkyne cycloaddition (CuAAC) between thiazolidinone linked alkyne and aromatic azides. The structures of the newly synthesized compounds were established by NMR ( 1 H and  13 C) and HRMS. The targeted thiazolidinone-1,2,3-triazole hybrids were evaluated for their cytotoxic activity against four human cancer cell lines, including fibrosarcoma (HT-1080), lung carcinoma (A-549), and breast carcinoma (MCF-7 and MDA-MB-231) using 3-(4,5-dimethylthiazol-2-yl)-2,5-diphenyltetrazoliun bromide (MTT). The obtained data showed that most of these compounds have moderate anti-proliferative activity with IC 50  values between 10.26 ± 0.71 and 53.93 ± 1.20 μM. The compound  5a  exhibited higher activity with an IC 50  value of 10.26 ± 0.71 µM, compared to  5d  with an IC 50  value of 11.56 ± 1.98 µM for the HT-1080 and MCF-7 cancer cells line, respectively. Moreover, Annexin-V apoptosis was assessed by flow cytometry for hybrid compounds 5a and 5d against HT-1080 and MCF-7 competitor cell lines, as they increase the level of active caspase 3/7. The experimental results were further confirmed by docking studies followed by molecular dynamic simulations. Both the potent derivatives i.e.  5a  and  5d  have comparable docking scores and MD simulations results showed that the docked complex of  5a  is somewhat more stable than  5d  primarily for protein p53. The ADMET profile of both derivatives established their safety zone and drug-like potential. Communicated by Ramaswamy H. Sarma

journal of biomolecular structure and dynamics

Hybrids of thiazolidinone with 1,2,3-triazole derivatives: design, synthesis, biological evaluation,  in silico  studies, molecular docking, molecular dynamics simulations, and ADMET profiling