Details

Autor(en) / Beteiligte

• Pradhan, Amit Kumar
• Mondal, Paritosh

Titel

Quantum chemical investigation on the interaction of cysteine and DNA purine bases with aquated ruthenium(III) anticancer drug (ImH)[trans-RuCl4(Im)2]

Ist Teil von

• Computational and theoretical chemistry, 2020-02, Vol.1172, p.112664, Article 112664

Ort / Verlag

Elsevier B.V

Erscheinungsjahr

2020

Link zum Volltext

Quelle

Alma/SFX Local Collection

Beschreibungen/Notizen

• [Display omitted] •Monoaqua and diaqua ICR undergo ligand exchange reaction via dissociative pathways.•Monoaqua and diaqua ICR more favorably interact with cysteine, guanine and adenine in aqueous medium.•Diaqua ICR is found to be more reactive than monoaqua ICR.•H-bonding assists the displacement of water molecule and also stabilizes entire geometry.•All the reactions are found to be exothermic in nature. 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.