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Título : QSAR analysis of substituent effects on tambjamine anion transporters
Autor : Knight, Nicola J. .
Hernando Santa Cruz, Elsa
Haynes, Cally J. E. .
Busschaert, Nathalie
Clarke, Harriet J. .
Takimoto, Koji
García Valverde, María
Frey, Jeremy G. .
Quesada Pato, Roberto
Gale, Philip A. .
Publicado en: Chemical Science. 2016, V. 7, n. 2, p. 1600-1608
Editorial : Royal Society of Chemistry
Fecha de publicación : feb-2016
ISSN : 2041-6520
DOI: 10.1039/c5sc03932k
Resumen : The transmembrane anion transport activity of 43 synthetic molecules based on the structure of marine alkaloid tambjamine were assessed in model phospholipid (POPC) liposomes. The anionophoric activity of these molecules showed a parabolic dependence with lipophilicity, with an optimum range for transport efficiency. Using a quantitative structure–transport activity (QSAR) approach it was possible to rationalize these results and to quantify the contribution of lipophilicity to the transport activity of these derivatives. While the optimal value of log P and the curvature of the parabolic dependence is a property of the membrane (and so similar for the different series of substituents) we found that for relatively simple substituents in certain locations on the tambjamine core, hydrophobic interactions clearly dominate, but for others, more specific interactions are present that change the position of the membrane hydrophobicity parabolic envelope.
Licencia: http://creativecommons.org/licenses/by/3.0/
URI : http://hdl.handle.net/10259/4743
Versión del editor: https://doi.org/10.1039/c5sc03932k
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