title: Molecular modelling of 9-aminoellipticine interactions with abasic oligonucleotides.
abstract: We have used molecular mechanics to study the insertion of the DNA intercalating agent 9-aminoellipticine (9AE) into single and double stranded abasic oligonucleotides containing abasic sites in the aldose or furanose conformations. 9AE-abasic oligonucleotide complexes have been considered with 9AE bound at abasic sites as a covalent complex, a reversible complex or a Schiff base. Results are in good agreement with experimental data available on abasic oligonucleotides (melting temperature measurement, NMR results) and allow an analysis of different possible structures for 9AE-abasic oligonucleotide complexes. Hypotheses concerning the role of 9AE-abasic site complexes in enzymatic inhibition are formulated from these data.
authors.affiliation: Laboratoire de Spectroscopie Biomoléculaire, Université Paris XIII, Bobigny, France.
authors.forename: R
authors.initials: R
authors.lastname: Letellier
authors.forename: E
authors.initials: E
authors.lastname: Taillandier
authors.forename: J R
authors.initials: JR
authors.lastname: Bertrand
authors.forename: C
authors.initials: C
authors.lastname: Malvy
mesh_terms: D001483:Base Sequence; D003198:Computer Simulation; D004611:Ellipticines / Q000737:chemistry*; D007364:Intercalating Agents / Q000737:chemistry*; D008958:Models, Molecular; D008969:Molecular Sequence Data; D009690:Nucleic Acid Conformation; D009838:Oligodeoxyribonucleotides / Q000737:chemistry*; D012545:Schiff Bases; D012984:Software; D013816:Thermodynamics
chemical_list: D004611:Ellipticines; D007364:Intercalating Agents; D009838:Oligodeoxyribonucleotides; D012545:Schiff Bases; C038373:9-aminoellipticine