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.
Publication types
-
Research Support, Non-U.S. Gov't
-
Research Support, U.S. Gov't, P.H.S.
MeSH terms
-
Anti-Bacterial Agents / chemistry*
-
Antibiotics, Antineoplastic / chemistry*
-
Cross-Linking Reagents / chemistry*
-
DNA / chemistry*
-
Glycopeptides*
-
Intercalating Agents / chemistry*
-
Intercellular Signaling Peptides and Proteins
-
Models, Molecular
-
Naphthalenes
-
Peptides
Substances
-
Anti-Bacterial Agents
-
Antibiotics, Antineoplastic
-
Cross-Linking Reagents
-
Glycopeptides
-
Intercalating Agents
-
Intercellular Signaling Peptides and Proteins
-
Naphthalenes
-
Peptides
-
azinomycin B
-
DNA