Theoretical studies on the bonding of Cd2+ to adenine and thymine: Tautomeric equilibrium and metalation in base pairing

被引：12

作者：

Wu, Yan ^{[1
]}

Sa, Rongjian ^{[1
]}

Li, Qiaohong ^{[1
]}

Wei, Yongqin ^{[1
]}

Wu, Kechen ^{[1
]}

机构：

[1] Chinese Acad Sci, Fujian Inst Res Struct Matter, State Key Lab Struct Chem, Fuzhou 350002, Fujian, Peoples R China

来源：

CHEMICAL PHYSICS LETTERS | 2009年 / 467卷 / 4-6期

关键词：

STABILIZED RARE TAUTOMERS; NUCLEIC-ACID BASES; WATSON-CRICK; AB-INITIO; GAS-PHASE; DNA; NUCLEOBASES; CYTOSINE; IONS; COMPLEXES;

D O I：

10.1016/j.cplett.2008.11.073

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The influence of Cd2+ on nucleobases and base pairing has been studied systematically using high-level DFT method. Cd2+ strongly interacts with adenine (A), changing tautomer structures and affecting the tautomer equilibrium whereas the Cd2+-thymine (T) interaction barely shifts the equilibrium of T tautomers. The isoenergy of metal-bridged A-Cd2+-T base pair complexes in the same binding pattern reveals the absence of interaction between A and T. The effects of Cd2+ in H-bond base pairing have also been discussed to further understand the possible schemes in cadmium induced DNA mutations. (C) 2008 Elsevier B.V. All rights reserved.

引用

页码：387 / 392

页数：6

共 45 条

[1] ENERGY-ADJUSTED ABINITIO PSEUDOPOTENTIALS FOR THE 2ND AND 3RD ROW TRANSITION-ELEMENTS [J].