Investigating the Kinetic Impact of DMSO on Platinum(II) Coordination: An Experimental and Computational Study of Cisplatin and 2-Thiohydantoin Ligands

This study presents a thorough investigation of chemical outcomes during the reaction of cisplatin and 2-thiohydantoin ligands in the presence of DMSO. Aided by NMR spectroscopy and quantum chemical calculations, the influence of DMSO substitution on the reaction factors is specified, and key intermediates and products in the reaction mechanism are identified and characterized. Coordination modes, reaction orders, and important thermodynamic parameters, such as Gibbs free energies, stabilization energies, and reaction rate constants, are determined. Molecular docking was utilized to propose the binding modes of the final products to DNA and predict their anticancer properties. The results of this study represent a unique kinetic and mechanistic outlook into the influence of DMSO on platinum(II) coordination, as ligand substitution with DMSO was previously found to alter the coordination environment in a biologically relevant manner.