Xerri Bertrand, Morell Christophe, Grand André, Cadet Jean, Cimino Paola, Barone Vincenzo
Laboratoire Lésions des Acides Nucléiques, SCIB-UMR no. 3 (CEA/UJF) Département de Recherche Fondamentale sur la Matière Condensée, CEA/Grenoble, 17 Avenue des Martyrs, 38054, Grenoble cedex 9, France.
Org Biomol Chem. 2006 Nov 7;4(21):3986-92. doi: 10.1039/b609134b. Epub 2006 Sep 29.
The role of local geometric and stereo-electronic effects in tuning the radiation-induced formation of intrastrand crosslinks between adenine and thymine has been analyzed by a computational approach rooted in density functional theory. Our study points out that together with steric accessibility, stereo-electronic effects play a major role in determining the reaction mechanism and the observed predominance of the thymine-adenine lesion over the opposite sequence isomer.
通过基于密度泛函理论的计算方法，分析了局部几何和立体电子效应在调节辐射诱导的腺嘌呤和胸腺嘧啶之间链内交联形成中的作用。我们的研究指出，除空间可及性外，立体电子效应在确定反应机制以及观察到的胸腺嘧啶 - 腺嘌呤损伤相对于相反序列异构体的优势方面起着主要作用。
