Targeting the DNA minor groove with fused ring dicationic compounds: Comparison of in silico screening and a high-resolution crystal structure

被引：12
作者：
Campbell, NH
Evans, DA
Lee, MPH
Parkinson, GN
Neidle, S [1 ]
机构：
[1] Univ London, Sch Pharm, Canc Res UK Biomol Struct Grp, London WC1N 1AX, England
[2] Spirogen Ltd, London WC1N 1AX, England
来源：
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS | 2006年 / 16卷 / 01期
关键词：
DNA minor groove; crystallography; oligonucleotide; in silico screening;
D O I：
10.1016/j.bmcl.2005.10.036
中图分类号：
R914 [药物化学];
学科分类号：
100701 ;
摘要：
The crystal structure of the DNA minor groove phenyl benzimidazole diamidine ligand DB819 has been determined, bound to the DNA sequence d(CGCGAATTCGCG)(2), at a resolution of 1.36 angstrom. Conditions for reliable in silico docking that reproduce the observed position of the ligand in the minor groove have been determined. (c) 2005 Elsevier Ltd. All rights reserved.
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页码：15 / 19
页数：5
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