Theoretical investigation of the hydrolysis and DNA binding of platinum (II) complexes of imidazolidine dioximes

To combat the issues of toxicity associated with the approved platinum anticancer drugs, a variety of strategies involving the design of new and more active drug candidates are followed today. Here, we combine the cytotoxicity knowledge of two active ligands targeting DNA with the recent experimental findings to propose potential anticancer agents and evaluate their potency by quantum mechanical calculations in terms of their hydrolysis and DNA binding similar to the classical platinum drugs as well as the global reactivity descriptors and charge analysis. Our results demonstrate the possible enhanced activity of the newly proposed platinum complexes under investigation as potential anticancer agents displaying better cytotoxic effect, particularly in terms of DNA platination compared to the clinically used anticancer agent, cisplatin.