As^(3+)与DNA4种碱基相互作用的理论研究  

Theoretical research on the interactions between As^(3+) and the four DNA bases

作　　者：柴培[1] 李代禧[1] 潘琦[1] 徐斐[1] 余华星[1] 刘立[1] 袁敏[1] 

机构地区：[1]上海理工大学医疗器械与食品学院,上海200093

出　　处：《计算机与应用化学》2015年第6期665-668,共4页Computers and Applied Chemistry

基　　金：国家自然科学基金资助项目(51076108);上海市重点学科项目(T0503和P0502);上海市自然科学基金(12 ZR1420400);上海市"创新行动计划"国际科技合作项目(12430702000);上海市联盟计划项目;上海理工大学人文社会科学基金项目(14YZ092)

摘　　要：砷在进入生物体后,可通过对基因损伤和基因表达等多方面的影响而发挥其毒性。本文运用量子化学计算,研究了As3+与DNA4种碱基的配位作用。从理论上确立了As3+与4种碱基的配合特征和各种配合物的相对稳定性以及As3+对4种碱基配合的选择性。当As3+与碱基结合时,最多能与3个碱基配体形成稳定构型,我们共得到17个稳定的三配体配合物。其中,As3+与O和N所形成配位键As-O和As-N的键长范围分别为(1.76~1.85)?和(1.88~2.01)?。As3+与4种不同碱基作用时,倾向与鸟嘌呤发生配位反应,且易于结合位点羰基O处发生反应。Arsenic ion can play its toxicity through the influence on the genetic damage, gene expression. In current research, quantum chemical calculation was used to investigate the coordination between As^3＋ and the four DNA bases. By using Gaussian 09 package, the characteristics and stability of the complexes composed of As^3＋ and the four bases disclose the selectivity of As^3＋ on the four bases. The calculation results showed that As^3＋ and DNA bases are easy to form the stable complexes containing three bases. And we found a total of 17 stable three-ligand complexes. Among them, the length of coordination bond As-O ranges from 1.76 ？ to 1.85 ？ and bond As-N ranges from 1.88 ？ to 2.01 ？. As^3＋ prefers to interact with guanine than the other bases, and the carbonyl oxygen is the strongest coordination atom.

关 键 词：砷中毒 分子识别 As^3+ 鸟嘌呤 

分 类 号：O6-39[理学—化学] O641.121