Effects of External Electric Field on the Hydrolysis of Cisplatin: A Density Functional Theory Approach

In this study, hydrolysis of the anticancer drug cis-PtCl2(NH3)2 complex in the absence and presence of external electric field (EEF) has been studied using quantum mechanical methods. The B3P86 functional and basis sets of 6-311G(d,p) and LANL2DZ for main group element and Pt atoms, respectively, have been employed in these calculations. Two typical reactions involved in the complex hydrolysis include the first and second hydrolysis processes. We have tried to show how the total energy, barrier energy, thermodynamic, and kinetic parameters of cisplatin hydrolysis have been affected by the external electric field. In addition, variations of the structural parameters have been illustrated in the absence and presence of EEF. The structural-properties correlations between these parameters and strength of EEF have been provided. In addition, the barrier energy and reaction energy values of hydrolysis processes have been calculated by applying the isodensity polarizable continuum model (IPCM) for aqueous phase.