Quantitative structure-activity relationship modeling of the inhibitory activities of sulfonylurea herbicides and proposition of new derivatives

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorRodrigues, Natânia E.-
Autor(es): dc.creatorFreitas, Matheus Puggina de-
Data de aceite: dc.date.accessioned2026-02-09T12:52:23Z-
Data de disponibilização: dc.date.available2026-02-09T12:52:23Z-
Data de envio: dc.date.issued2022-09-06-
Data de envio: dc.date.issued2022-09-06-
Data de envio: dc.date.issued2022-05-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/54486-
Fonte completa do material: dc.identifierhttps://doi.org/10.1039/D2NJ02087D-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1169943-
Descrição: dc.descriptionThe quantitative structure–activity relationship study of the herbicidal activity of a series of sulfonylurea derivatives against Brassica napus is reported herein. A few multivariate image analysis (MIA) descriptors have been selected through a genetic algorithm from a pool of pixels renumbered to encode atomic properties, namely the van der Waals radii and electronegativity. These descriptors correlate with the B. napus growth inhibition to a great extent (r2 = 0.90–0.91, q2 = 0.76–0.82) and, therefore, could be used to estimate the pIC50 values of hitherto unknown sulfonylurea analogs (IC50 = half maximal inhibitory concentration). The design of these novel derivatives was guided by MIA contour maps that reveal the substituent effects on the response variable. As a result, four agrochemical candidates were proposed and three of them exhibited calculated pIC50 values higher than that of chlorsulfuron and the data set compounds. This may be an important step to drive the synthesis of new sulfonylurea herbicides with improved properties against resistant weeds.-
Idioma: dc.languageen-
Publicador: dc.publisherRoyal Society of Chemistry-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceNew Journal of Chemistry-
Palavras-chave: dc.subjectQuantitative structure-activity relationship-
Palavras-chave: dc.subjectSulfonylurea herbicides-
Palavras-chave: dc.subjectMultivariate image analysis (MIA)-
Palavras-chave: dc.subjectChemical weed control-
Palavras-chave: dc.subjectRelação quantitativa estrutura-atividade-
Palavras-chave: dc.subjectSulfoniluréias-
Palavras-chave: dc.subjectHerbicidas-
Palavras-chave: dc.subjectAnálise multivariada de imagens-
Palavras-chave: dc.subjectErvas daninhas - Controle químico-
Título: dc.titleQuantitative structure-activity relationship modeling of the inhibitory activities of sulfonylurea herbicides and proposition of new derivatives-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

Não existem arquivos associados a este item.