Počet záznamů: 1

Sequence-Dependent Configurational Entropy Change of DNA upon Intercalation

  1. 1.
    0353245 - UOCHB-X 2011 RIV US eng J - Článek v odborném periodiku
    Kolář, Michal - Kubař, T. - Hobza, Pavel
    Sequence-Dependent Configurational Entropy Change of DNA upon Intercalation.
    Journal of Physical Chemistry B. Roč. 114, č. 42 (2010), s. 13446-13454 ISSN 1520-6106
    Grant CEP: GA MŠk LC512; GA ČR GA203/06/1727
    Výzkumný záměr: CEZ:AV0Z40550506
    Klíčová slova: configurational entropy * dna...ligand binding * molecular dynamic
    Kód oboru RIV: CC - Organická chemie
    Impakt faktor: 3.603, rok: 2010

    We investigated the intercalation of an antitumor drug ellipticine into four adenine-thymine rich DNA duplexes with the focus on the configurational entropy, by means of molecular dynamics simulations. Two possible binding orientations of ellipticine in DNA were studied, and the orientation with the pyrrole nitrogen exposed into a major groove was identified as the more probable. The configurational entropy change of DNA is shown to contribute significantly to the binding free energy. The magnitude of this contribution depends on the exact DNA sequence. A detailed analysis revealed that the largest flexibility changes occurred in the sugar-phosphate backbone, resulting in an entropy gain in the most cases. The nucleobases were not involved in the changes of flexibility and entropy. BI/BII-like conformational transitions were observed after the intercalation of ellipticine, and the consequences of these transitions for the evaluation of entropy are discussed.
    Trvalý link: http://hdl.handle.net/11104/0006224