Artículo
Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives
Saavedra Reyes, Laura Marcela; Ruiz, Diego Manuel; Romanelli, Gustavo Pablo
; Duchowicz, Pablo Román
Fecha de publicación:
09/2015
Editorial:
Elsevier
Revista:
Ecotoxicology and Environmental Safety
ISSN:
0147-6513
Idioma:
Inglés
Tipo de recurso:
Artículo publicado
Clasificación temática:
Resumen
Quantitative Structure-Activity Relationships (QSAR) are established with the aim of analyzing the fungicidal activities of a set of 27 active cinnamate derivatives. The exploration of more than a thousand of constitutional, topological, geometrical and electronic molecular descriptors, which are calculated with Dragon software, leads to predictions of the growth inhibition on Pythium sp and Corticium rolfsii fungi species, in close agreement to the experimental values extracted from the literature. A set containing 21 new structurally related cinnamate compounds is prepared. The developed QSAR models are applied to predict the unknown fungicidal activity of this set, showing that cinnamates like 38, 28 and 42 are expected to be highly active for Pythium sp, while this is also predicted for 28 and 34 in Corticium rolfsii.
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Articulos(CINDECA)
Articulos de CENTRO DE INV EN CS.APLICADAS "DR.JORGE J.RONCO"
Articulos de CENTRO DE INV EN CS.APLICADAS "DR.JORGE J.RONCO"
Articulos(INIFTA)
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Articulos de INST.DE INV.FISICOQUIMICAS TEORICAS Y APLIC.
Articulos(SEDE CENTRAL)
Articulos de SEDE CENTRAL
Articulos de SEDE CENTRAL
Citación
Saavedra Reyes, Laura Marcela; Ruiz, Diego Manuel; Romanelli, Gustavo Pablo; Duchowicz, Pablo Román; Quantitative Structure-Antifungal Activity Relationships for Cinnamate Derivatives; Elsevier; Ecotoxicology and Environmental Safety; 122; 9-2015; 521-527
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