Computer-assisted improvement of sulfonylureas with antifungal properties and limited herbicidal activity: potential application in forage conservation

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorFaria, Adriana C. de-
Autor(es): dc.creatorDaré, Joyce K.-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorFreitas, Matheus P.-
Data de aceite: dc.date.accessioned2026-02-09T11:34:44Z-
Data de disponibilização: dc.date.available2026-02-09T11:34:44Z-
Data de envio: dc.date.issued2022-07-28-
Data de envio: dc.date.issued2022-07-28-
Data de envio: dc.date.issued2022-03-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/50747-
Fonte completa do material: dc.identifierhttps://doi.org/10.1021/acs.jafc.1c07352-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1142776-
Descrição: dc.descriptionThis work reports studies at the molecular level of a series of modified sulfonylureas to determine the chemophoric sites responsible for their antifungal and herbicidal activities. For forage conservation, high antifungal potency and low phytotoxicity are required. A molecular modeling study based on multivariate image analysis applied to quantitative structure–activity relationship (MIA-QSAR) was performed to model these properties, as well as to guide the design of new agrochemical candidates. As a result, the MIA-QSAR models were reliable, robust, and predictive; for antifungal activity, the averages of the main validation parameters were r2 = 0.936, q2 = 0.741, and r2pred = 0.720, and for herbicidal activity, the model was very predictive (r2pred = 0.981 and r2m = 0.944). From the interpretation of the MIA-plots, 46 novel sulfonylureas with likely improved performance were proposed, from which 9 presented promising calculated selectivity indexes. Docking studies were performed to validate the QSAR predictions and to understand the interaction mode of the proposed ligands with the acetohydroxyacid synthase enzyme.-
Idioma: dc.languageen-
Publicador: dc.publisherAmerican Chemical Society-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Agricultural and Food Chemistry-
Palavras-chave: dc.subjectAntifungal-
Palavras-chave: dc.subjectHerbicide-
Palavras-chave: dc.subjectSilage-
Palavras-chave: dc.subjectAcetohydroxyacid synthase (AHAS)-
Palavras-chave: dc.subjectQuantitative structure−activity relationship (QSAR)-
Palavras-chave: dc.subjectMultivariate image analysis-
Palavras-chave: dc.subjectDocking-
Palavras-chave: dc.subjectAntifúngico-
Palavras-chave: dc.subjectHerbicida-
Palavras-chave: dc.subjectSilagem-
Palavras-chave: dc.subjectAceto-hidroxiácido sintase-
Palavras-chave: dc.subjectAnálise multivariada de imagem-
Palavras-chave: dc.subjectRelação Quantitativa Estrutura-Atividade-
Título: dc.titleComputer-assisted improvement of sulfonylureas with antifungal properties and limited herbicidal activity: potential application in forage conservation-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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