2003•Journal of the American Chemical SocietyRequires access
Mapping the Sites for Selective Oxidation of Guanines in DNA
K. Senthilkumar, Ferdinand C. Grozema, Célia Fonseca Guerra, F. Matthias Bickelhaupt, Laurens D. A. Siebbeles
Open publisher page 105 citations
Abstract
The effective energy of a positive charge when it is localized at a specific guanine nucleobase in DNA was calculated using density functional theory. The results demonstrate that the efficiency of a guanine to act as a hole-trap in DNA strongly depends on the nature of the flanking nucleobases. The presence of a pyrimidine base at the 3' position adjacent to a guanine significantly increases the localization energy of the positive charge. The calculated distributions of a positive charge in sequences of two or three adjacent guanines, flanked by other nucleobases, provide an explanation for experimental literature data on the site-selective oxidation of DNA.