Analysis of actinomycin D-DNA model complexes using a quantum-chemical criterion: Mulliken overlap populations

被引：16

作者：

Bendic, C

Enache, M

Volanschi, E

机构：

[1] Univ Bucharest, Fac Chem, Dept Phys Chem, RO-70346 Bucharest, Romania

[2] IG Murgulescu Inst Phys Chem, Bucharest 77208, Romania

来源：

JOURNAL OF MOLECULAR GRAPHICS & MODELLING | 2005年 / 24卷 / 01期

关键词：

actinomycin D; SHB_interactions; nucleic acids; hydrogen bonds; overlap populations;

D O I：

10.1016/j.jmgm.2005.03.004

中图分类号：

Q5 [生物化学];

学科分类号：

071010 ; 081704 ;

摘要：

The binding of the antitumoral drug actinomycin D to single- and double-stranded DNA was investigated using molecular modeling in the frame of MM+ molecular mechanics and AMI semi-empirical method. Two other programs, especially conceived to analyze hydrogen-bonding patterns in biological macromolecules, HBexplore, based on geometrical criteria and SHB_interactions, based on quantum-chemical criteria (Mulliken overlap populations), were also used. The results account for the non-cooperative intercalative binding process previously investigated, and outline the contribution of specific hydrogen bonding as well as C-(HO)-O-...(N) and other atom-atom intermolecular interactions to the stabilization of the actinomycin D-DNA complexes. They also support the hemi-intercalation model proposed in literature for the actinomycin D-ssDNA complex. (c) 2005 Elsevier Inc. All rights reserved.

引用

页码：10 / 16

页数：7

共 33 条

[1] Molecular dynamics simulations of the anticodon hairpin of tRNA(Asp): Structuring effects of C-H center dot center dot center dot O hydrogen bonds and of long-range hydration forces [J].