title: A molecular model for DNA cross-linking by the antitumor agent azinomycin B.
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 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.
authors.affiliation: Dipartimento di Scienze Farmaco-Biologiche, Università di Catanzaro Magna Graecia, Catanzaro, Italy.
authors.forename: S
authors.initials: S
authors.lastname: Alcaro
authors.forename: R S
authors.initials: RS
authors.lastname: Coleman
mesh_terms: D000900:Anti-Bacterial Agents / Q000737:chemistry*; D000903:Antibiotics, Antineoplastic / Q000737:chemistry*; D003432:Cross-Linking Reagents / Q000737:chemistry*; D004247:DNA / Q000737:chemistry*; D006020:Glycopeptides; D007364:Intercalating Agents / Q000737:chemistry*; D036341:Intercellular Signaling Peptides and Proteins; D008958:Models, Molecular; D009281:Naphthalenes; D010455:Peptides
chemical_list: D000900:Anti-Bacterial Agents; D000903:Antibiotics, Antineoplastic; D003432:Cross-Linking Reagents; D006020:Glycopeptides; D007364:Intercalating Agents; D036341:Intercellular Signaling Peptides and Proteins; D009281:Naphthalenes; D010455:Peptides; C051055:azinomycin B; D004247:DNA