Complexes of hydrogen peroxide molecules with DNA nucleic bases

The analysis of complexes formation of hydrogen peroxide molecule with DNA nucleic bases is carried out using methods of quantum chemistry. Optimized geometries of complexes are determined and the interaction energies that lead to complex formation are calculated. Comparison with the same calculations for water molecule is made. It is shown that complexes with hydrogen peroxide molecule are energetically more stable than the same complexes with water molecule. Such energetic advantage is achieved particularly due to geometrical properties of hydrogen peroxide molecule, especially presence of dihedral angle. Position of hydrogen peroxide molecule in close vicinity to DNA could lead to blocking of its recognition by proteins or direct damage via hydroxyl radical formation. These results can have significant impact in understanding of mechanisms of cancer therapy.Communicated by Ramaswamy H. Sarma.