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

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.