Mapping the sites for selective oxidation of guanines in DNA

K. Senthilkumar, F.C. Grozema, C. Fonseca Guerra, F.M. Bickelhaupt, L.D.A. Siebbeles

Research output: Contribution to JournalArticleAcademicpeer-review

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. Copyright © 2003 American Chemical Society.
Original languageEnglish
Pages (from-to)13658-9
JournalJournal of the American Chemical Society
Volume125
Issue number45
DOIs
Publication statusPublished - 2003

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