A molecular model for DNA cross-linking by the antitumor agent azinomycin B

被引：34

作者：

Alcaro, S

Coleman, RS

机构：

[1] Ohio State Univ, Dept Chem, Columbus, OH 43210 USA

[2] Ohio State Univ, Ctr Comprehens Canc, Columbus, OH 43210 USA

[3] Univ Ctanzaro Magna Graecia, Dipartimento Sci Farmacobiol, I-88021 Catanzaro, Italy

来源：

JOURNAL OF MEDICINAL CHEMISTRY | 2000年 / 43卷 / 15期

关键词：

D O I：

10.1021/jm990362l

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

A computational model for the covalent interstrand DNA cross-linking of the antitumor agent azinomycin B is reported and is based on Monte Carlo simulations of the four possible monoalkylation species and an examination of the low energy conformations of the cross-linked agent. The model was developed using a suitably modified version of the AMBER* force field with the experimentally determined triplet DNA target sequence 5'-d(GCT)-3' in both the native B-form and containing a preformed intercalation site.

引用

页码：2783 / 2788

页数：6

共 26 条

[1]

Alcaro S, 2000, J COMPUT CHEM, V21, P515, DOI 10.1002/(SICI)1096-987X(200005)21:7<515::AID-JCC2>3.0.CO

[2]

2-5

[3] Molecular modeling of the antitumor agents azinomycins A and B: Force-field parametrization and DNA cross-linking-based filtering [J].