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

Authors
Alcaro, S Coleman, RS
Citation
S. Alcaro et Rs. Coleman, A molecular model for DNA cross-linking by the antitumor agent azinomycin B, J MED CHEM, 43(15), 2000, pp. 2783-2788
Citations number
25
Categorie Soggetti
Chemistry & Analysis
Journal title
JOURNAL OF MEDICINAL CHEMISTRY
ISSN journal
00222623 → ACNP
Volume
43
Issue
15
Year of publication
2000
Pages
2783 - 2788
Database
ISI
SICI code
0022-2623(20000727)43:15<2783:AMMFDC>2.0.ZU;2-L
Abstract
A computational model for the covalent interstrand DNA cross-linking of the antitumor agent azinomycin B is reported and is based on Monte Carlo simul ations of the four possible monoalkylation species and an examination of th e low energy conformations of the cross-linked agent. The model was develop ed using a suitably modified version of the AMBER* force field with the exp erimentally determined triplet DNA target sequence 5'-d(GCT)-3' in both the native B-form and containing a preformed intercalation site.