Influence of Pt complex binding on the guanine–cytosine pair: A theoretical study

Energetic and structural changes in the hydrogen bonds of guanine (G) and cytosine (C) base pair due to Pt complex binding are investigated by post-Hartree–Fock methods. When the ligands are NH3 or H2O, the structure undergoes intermolecular proton transfer from G to C (denoted as G∗C pair) resulting in an increase in the bonding energy of 3–10 kcal/mol. This renders the structure to be metastable due to: (a) successive processes of charge transfer from G to cisplatin thereby stabilizing the GC and G∗C pairs and (b) an additional hydrogen bond between G and the ligand of Pt atom.