QSAR-Guided Proposition of N-(4-methanesulfonyl)Benzoyl-N’-(Pyrimidin-2-yl)Thioureas as Effective and Safer Herbicides

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MetadadosDescriçãoIdioma
Autor(es): dc.creatorRodrigues, Natânia E.-
Autor(es): dc.creatorFaria, Adriana C. de-
Autor(es): dc.creatorPereira, Ingrid V.-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorFreitas, Matheus P.-
Data de aceite: dc.date.accessioned2026-02-09T12:04:00Z-
Data de disponibilização: dc.date.available2026-02-09T12:04:00Z-
Data de envio: dc.date.issued2022-07-28-
Data de envio: dc.date.issued2022-07-28-
Data de envio: dc.date.issued2021-12-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/50751-
Fonte completa do material: dc.identifierhttps://doi.org/10.1007/s00128-022-03467-w-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1153578-
Descrição: dc.descriptionChlorinated agrochemicals play a major role in toxicity due especially to the labile C − Cl bond and high lipophilicity of organochlorines. In turn, urea and thiourea herbicides are widely used for weed control. A series of substituted N-benzoyl-N’-pyrimidin-2-yl thioureas has been recently synthesized and tested against Brassica napus L., demonstrating promising herbicidal activities, particularly for chlorinated derivatives. We have therefore modeled these activities using multivariate image analysis applied to quantitative structure–activity relationships (MIA-QSAR) to find out a significant and reliable correlation between measured and predicted inhibition of B. napus L. root growth (%) and, ultimately, to propose effective, non-chlorinated and/or less lipophilic N-(4-methanesulfonyl)benzoyl-N’-(pyrimidin-2-yl)thiourea candidates. The model was found to be predictive, giving an average r2pred in the external validation of 0.833. The predicted data for the proposed herbicides, interpreted in terms of MIA-plots of the chemical moieties responsible for bioactivity and supported by docking studies towards the photosystem II enzyme, suggest that substituents at both R1 and R2 positions modulate the agrochemical (R1 = Cl increases and R2 = OR decreases bioactivity) and environmental friendship (particularly with R2 = OH) performances of this class of compounds.-
Idioma: dc.languageen-
Publicador: dc.publisherSpringer Nature-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceBulletin of Environmental Contamination and Toxicology-
Palavras-chave: dc.subjectQuantitative structure–activity relationships (QSAR)-
Palavras-chave: dc.subjectDocking-
Palavras-chave: dc.subjectThioureas-
Palavras-chave: dc.subjectHerbicide-
Palavras-chave: dc.subjectEnvironment-
Palavras-chave: dc.subjectRelações estrutura-atividade quantitativas-
Palavras-chave: dc.subjectAnálise multivariada de imagens-
Palavras-chave: dc.subjectTiouréias-
Palavras-chave: dc.subjectHerbicida-
Palavras-chave: dc.subjectMeio ambiente-
Título: dc.titleQSAR-Guided Proposition of N-(4-methanesulfonyl)Benzoyl-N’-(Pyrimidin-2-yl)Thioureas as Effective and Safer Herbicides-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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