Novel Bis-1,2,3-triazole-thiazolidinone hybrid as anticancer agents that induce apoptosis and molecular modeling study

Abstract

<b>Aim:</b> A series of (R)-Carvone-based 1,2,3-triazole-thiazolidinone <b>17a-h</b> hybrids were synthesized and characterized by spectroscopic techniques NMR and HRMS. The chemical reactivity and the stability parameters were observed via DFT.<b>Method/results:</b> The objective was to evaluate the anticancer activity of the synthesized compounds against cancer cell lines. The mechanism of action by which the <b>17b</b> and <b>17g</b> exert their effect suggested that they may induce apoptosis through activation of caspase-3/7. This effect was observed against the most important NIMA-related kinases via Docking investigation. The designed compounds were identified as the best inhibitors of the NEK family via the inactivation of the caspase-3. The Docking results were supported by Dynamics where the binding energies justified the medicinal importance of the synthesized derivatives.