Mapping the sites for selective oxidation of guanines in DNA |
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Authors: | Senthilkumar K Grozema F C Guerra C Fonseca Bickelhaupt F M Siebbeles L D A |
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Affiliation: | Radiation Chemistry Department, Interfaculty Reactor Institute, Delft University of Technology, Mekelweg 15, NL-2629 JB Delft, The Netherlands. |
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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. |
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