Abstract
Keppler type water-soluble ((ImH)[trans-RuCl4(Im)2], Im = imidazole), ICR (or KP418) exhibits promising anticancer activity against colorectal cancer. Interaction of aquated ICR complexes; i.e., [trans-RuCl3(H2O)(Im)2] (monoaqua ICR) and [trans-RuCl2(H2O)2(Im)2]+ (diaqua ICR) with cysteine (Cys), guanine (G), and adenine (A) residues have been investigated in details by DFT method and CPCM solvation model. Activation free energy for the substitution of aqua ligand from diaquated ICR by Cys is found to be apparently lower (13.28 kcal/mol) in aqueous phase and corresponding rate constant value is calculated to be kCys = 1.52 × 103 s−1. Calculated activation free energy values suggest that substitution of aqua ligand from diaqua ICR is observed to be more favourable by Cys, G or A in comparison to monoaqua ICR. Surprisingly, intermolecular hydrogen bondings play a significant role in stabilizing entire geometry. Furthermore, calculated net atomic charges based on natural population analysis show charge redistribution on interaction with Cys, G and A.
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