The hydrolysis process of the anticancer complex [ImH][trans-RuCl4(Im)2]: a theoretical study

A hydrolysis process of the anticancer drug ImH]trans-RuCl4(Im)2] (ICR, Im=imidazole) has been investigated using density functional theory (DFT), and the aqueous solution effect has been considered and calculated by the conductor-like polarizable calculation model (CPCM). The stationary points on the potential energy surfaces for the first and second hydrolysis steps (including two different paths) were fully optimized and characterized. The results show that the computed values of free energy barriers DeltaG degrees (aq) and rate constants (k) in aqueous solution, in particular for the first hydrolysis step, are in excellent agreement with the experimental results. The analysis of electronic characteristics of species in the hydrolysis process suggests that the nucleophilic attack abilities (A) of hydrolysis products by biomolecular targets is in the sequence of A()