In silico modeling of the AHAS inhibition of an augmented series of pyrimidine herbicides and design of novel derivatives

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.accessioned2026-02-09T12:11:52Z-
Data de disponibilização: dc.date.available2026-02-09T12:11:52Z-
Data de envio: dc.date.issued2022-07-28-
Data de envio: dc.date.issued2022-07-28-
Data de envio: dc.date.issued2022-10-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/50748-
Fonte completa do material: dc.identifierhttps://doi.org/10.1016/j.jmgm.2022.108242-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1156393-
Descrição: dc.descriptionPyrimidine compounds comprise a class of acetohydroxyacid synthase (AHAS) inhibitors, thus possessing herbicidal activity. Due to the ongoing development of resistance by weeds to current herbicides, the design of new agrochemical candidates is often required. This work reports the proposition of unprecedented pyrimidines as herbicides guided by quantitative structure-activity relationship (QSAR) modeling. Multivariate image analysis (MIA) descriptors for 66 pyrimidine derivatives obtained from different sources were regressed against inhibitory activity data, and the resulting QSAR models were found to be reliable and predictive (r2 = 0.88 ± 0.07, q2 = 0.53 ± 0.06, and r2pred = 0.51 ± 0.10 in a bootstrapping experiment using electronegativity-based descriptors). The chemical features responsible for the herbicidal activities were analyzed through MIA contour maps that describe the substituent effects on the response variables, whereas the interaction between the proposed compounds and AHAS was analyzed through docking studies. From the proposed compounds, at least five pyrimidine derivatives exhibited promising performance as AHAS inhibitors compared to the known analogs.-
Idioma: dc.languageen-
Publicador: dc.publisherElsevier-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Molecular Graphics and Modelling-
Palavras-chave: dc.subjectPyrimidine herbicides-
Palavras-chave: dc.subjectAcetohydroxyacid synthase (AHAS)-
Palavras-chave: dc.subjectQuantitative structure-activity relationship (QSAR)-
Palavras-chave: dc.subjectDocking studies-
Palavras-chave: dc.subjectHerbicidas-
Palavras-chave: dc.subjectPirimidina-
Palavras-chave: dc.subjectAcetohidroxiácido sintase-
Palavras-chave: dc.subjectRelações estrutura-atividade quantitativas-
Título: dc.titleIn silico modeling of the AHAS inhibition of an augmented series of pyrimidine herbicides and design of novel derivatives-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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