On the origin of the decrease in stability of the DNA hairpin d(GCGAAGC) on complexation with aromatic drugs

被引：5
作者：
Kostjukov, V. V.
Lantushenko, A. O.
Davies, D. B.
Evstigneev, M. P. [1 ]
机构：
[1] Sevastopol Natl Tech Univ, Dept Phys, UA-99053 Sevastopol, Crimea, Ukraine
[2] Univ London Birkbeck Coll, Sch Biol & Chem Sci, London WC1E 7HX, England
来源：
BIOPHYSICAL CHEMISTRY | 2007年 / 129卷 / 01期
关键词：
d(GCGAAGC); aromatic ligand; water bridges; thermal stability; molecular dynamics;
D O I：
10.1016/j.bpc.2007.05.005
中图分类号：
Q5 [生物化学]; Q7 [分子生物学];
学科分类号：
071010 ; 081704 ;
摘要：
Molecular dynamics simulations of drug-DNA complexes have been carried out in order to explain the experimentally observed decrease in 14 thermal stability of the DNA hairpin d(GCGAAGC) on binding the aromatic drug molecules, daunomycin, ethidium bromide, novantrone and proflavine. This complexation behavior is in contrast to the stabilizing effect of the same aromatic drug molecules on DNA duplexes. Analysis of the energy parameters and the hydration properties of the complexes shows that the main factor correlating with the decrease in melting temperatures of the drug-hairpin complexes is the number of water bridges, with a reduction of at least 40% on ligand binding. (c) 2007 Elsevier B.V. All rights reserved.
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收藏
页码：56 / 59
页数：4
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