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.
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收藏
页码：10 / 16
页数：7
相关论文
共 33 条
[11]   Binding of actinomycin D to single-stranded DNA [J].
JaresErijman, EA ;
Klement, R ;
Machinek, R ;
Wadkins, RM ;
Kankia, BI ;
Marky, LA ;
Jovin, TM .
NUCLEOSIDES & NUCLEOTIDES, 1997, 16 (5-6) :661-667
[12]   MULTIPLE BINDING MODES OF ANTICANCER DRUG ACTINOMYCIN-D - X-RAY, MOLECULAR MODELING, AND SPECTROSCOPIC STUDIES OF D(GAAGCTTC)(2)-ACTINOMYCIN-D COMPLEXES AND ITS HOST DNA [J].
KAMITORI, S ;
TAKUSAGAWA, F .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1994, 116 (10) :4154-4165
[13]   CRYSTAL-STRUCTURE OF THE 2/1 COMPLEX BETWEEN D(GAAGCTTC) AND THE ANTICANCER DRUG ACTINOMYCIN-D [J].
KAMITORI, S ;
TAKUSAGAWA, F .
JOURNAL OF MOLECULAR BIOLOGY, 1992, 225 (02) :445-456
[14]   DO C-H...O HYDROGEN-BONDS CONTRIBUTE TO THE STABILITY OF NUCLEIC-ACID BASE-PAIRS [J].
LEONARD, GA ;
MCAULEYHECHT, K ;
BROWN, T ;
HUNTER, WN .
ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY, 1995, 51 :136-139
[15]  
Lindauer K, 1996, COMPUT APPL BIOSCI, V12, P281
[16]  
MARINA N, 1992, CANCER-AM CANCER SOC, V70, P2568, DOI 10.1002/1097-0142(19921115)70:10<2568::AID-CNCR2820701028>3.0.CO
[17]  
2-1
[18]   An ab initio theoretical study of electronic structure and properties of 2′-deoxyguanosine in gas phase and aqueous media [J].
Mishra, SK ;
Mishra, PC .
JOURNAL OF COMPUTATIONAL CHEMISTRY, 2002, 23 (05) :530-540
[19]  
Nakamura Eijiro, 1992, Acta Urologica Japonica, V38, P913
[20]   Altered structural fluctuations in duplex RNA versus DNA: a conformational switch involving base pair opening [J].
Pan, YP ;
MacKerell, AD .
NUCLEIC ACIDS RESEARCH, 2003, 31 (24) :7131-7140
1234