Structure and properties of a copper-mediated nucleobase pair from density functional theory investigation

被引:1
作者
Marino, Tiziana [1 ]
Russo, Nino [1 ]
机构
[1] Univ Calabria, Dipartimento Chim & Tecnol Chim, I-87036 Arcavacata Di Rende, CS, Italy
关键词
DFT; 6-Carboxypurine; Copper-mediated nucleobase pair; Zinc-mediated nucleobase pair; Binding energies; MISMATCHED BASE-PAIR; C-AG-C; HG-II; DNA; ION; BINDING; SILVER;
D O I
10.1016/j.ica.2016.03.047
中图分类号
O61 [无机化学];
学科分类号
070301 ; 081704 ;
摘要
The structure and electronic properties of the 6-carboxypurine (Pur(C)) self pair with Cu2+, Pur(C)-Cu-Pur(C), a new copper-mediated base pair having a core purine and close to Watson-Crick natural adenine-thymine base pair in a DNA double helix, were determined by using density functional theory and employing the M06-L exchange-correlation functional. With the aim to better evaluate the influence of the ligand nature on binding energy of Pur(C)-Cu-Pur(C), comparisons with the A-Cu-Pur(C), Pur(C)-Cu-T systems have been performed. The computations on the corresponding zinc-mediated DNA dimer allow to explore also the role of the metal. The two employed models have different molecular size due to the presence of the sugar-phosphate group in the larger one. Results evidence as the copper ion complexes prefer to assume a square-planar complex that hence preserves the geometrical features of hydrogen-bonded natural base pairs. The computed binding energies well agree with the experimental melting point temperatures. (C) 2016 Elsevier B.V. All rights reserved.
引用
收藏
页码:194 / 198
页数:5
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