Počet záznamů: 1
Sequence-Dependent Configurational Entropy Change of DNA upon Intercalation
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SYSNO ASEP 0353245 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název Sequence-Dependent Configurational Entropy Change of DNA upon Intercalation Tvůrce(i) Kolář, Michal (UOCHB-X) RID, ORCID
Kubař, T. (DE)
Hobza, Pavel (UOCHB-X) RID, ORCIDCelkový počet autorů 3 Zdroj.dok. Journal of Physical Chemistry B. - : American Chemical Society - ISSN 1520-6106
Roč. 114, č. 42 (2010), s. 13446-13454Poč.str. 9 s. Jazyk dok. eng - angličtina Země vyd. US - Spojené státy americké Klíč. slova configurational entropy ; dna...ligand binding ; molecular dynamic Vědní obor RIV CC - Organická chemie CEP LC512 GA MŠMT - Ministerstvo školství, mládeže a tělovýchovy GA203/06/1727 GA ČR - Grantová agentura ČR CEZ AV0Z40550506 - UOCHB-X (2005-2011) UT WOS 000283110500024 DOI 10.1021/jp1019153 Anotace 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. Pracoviště Ústav organické chemie a biochemie Kontakt asep@uochb.cas.cz ; Kateřina Šperková, Tel.: 232 002 584 ; Viktorie Chládková, Tel.: 232 002 434 Rok sběru 2011
Počet záznamů: 1