title: On the origin of the decrease in stability of the DNA hairpin d(GCGAAGC) on complexation with aromatic drugs.
abstract: Molecular dynamics simulations of drug-DNA complexes have been carried out in order to explain the experimentally observed decrease in thermal stability of the DNA hairpin d(GCGAAGC) on binding the aromatic drug molecules, daunomycin, ethidium bromide, novantrone and proflavine. This complexation behavior is in contrast to the stabilizing effect of the same aromatic drug molecules on DNA duplexes. Analysis of the energy parameters and the hydration properties of the complexes shows that the main factor correlating with the decrease in melting temperatures of the drug-hairpin complexes is the number of water bridges, with a reduction of at least 40% on ligand binding.
authors.affiliation: Department of Physics, Sevastopol National Technical University, Studgorodok, Sevastopol, 99053, Crimea, Ukraine.
authors.forename: V V
authors.initials: VV
authors.lastname: Kostjukov
authors.forename: A O
authors.initials: AO
authors.lastname: Lantushenko
authors.forename: D B
authors.initials: DB
authors.lastname: Davies
authors.forename: M P
authors.initials: MP
authors.lastname: Evstigneev
mesh_terms: D001483:Base Sequence; D001665:Binding Sites; D004247:DNA / Q000737:chemistry*; D003630:Daunorubicin / Q000494:pharmacology; D004996:Ethidium / Q000494:pharmacology; D006358:Hot Temperature; D006841:Hydrocarbons, Aromatic / Q000737:chemistry / Q000494:pharmacology; D008942:Mitoxantrone / Q000494:pharmacology; D009690:Nucleic Acid Conformation / Q000187:drug effects; D009691:Nucleic Acid Denaturation / Q000187:drug effects*; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011370:Proflavine / Q000494:pharmacology; D013816:Thermodynamics; D014867:Water / Q000737:chemistry
chemical_list: D006841:Hydrocarbons, Aromatic; D004364:Pharmaceutical Preparations; D014867:Water; D004247:DNA; D008942:Mitoxantrone; D011370:Proflavine; D004996:Ethidium; D003630:Daunorubicin