Multitargeted molecular docking and dynamics simulation studies of thiazolidinones synthesised from (R)-carvone against specific tumour protein markers: Synthesis, spectroscopic characterization and in-silico study

Abstract

Synthesis, characterization, and theoretical studies of a novel (R)-Carvone-thiazolidinone-N-substituted derivatives prepared from natural (R)-Carvone. The compound's structure was confirmed by spectroscopic techniques such as 1H NMR, 13C NMR, and HRMS spectral data. In addition, an extensive theoretical study was carried out such as density functional theory (DFT) calculations. Then, in-silico docking, molecular dynamic simulation, and ADMET studies were carried out for preliminary prediction of possible interaction modes between the targeted compounds and the active sites of the Caspase-3 and Bcl2. However, these studies suggested that all molecules showed good binding affinity toward Bcl2 with the most potent compound 9 with a Docking score of -28 kJ/mol and compound 13 with a Docking score of -34 kJ/mol with Caspase-3. Therefore, to develop new targeted anticancer compounds, (R)-Carvone-thiazolidinone hybrid derivatives can be considered candidate structures for lead compounds.