MIA-QSAR study of the structural merging of (thio)benzamide herbicides with photosynthetic system II inhibitory activities

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorPereira, Ingrid V.-
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.accessioned2026-02-09T12:55:51Z-
Data de disponibilização: dc.date.available2026-02-09T12:55:51Z-
Data de envio: dc.date.issued2023-10-18-
Data de envio: dc.date.issued2023-10-18-
Data de envio: dc.date.issued2022-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/58433-
Fonte completa do material: dc.identifierhttps://www.tandfonline.com/doi/full/10.1080/07391102.2022.2055649-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1171128-
Descrição: dc.descriptionBenzamide herbicides consist of a class of photosynthetic system II (PSII) inhibitors widely used for weed control. However, the development of resistance by these weeds to the known herbicides requires an ongoing search for new agrochemicals. We report the combination of two congeneric series of (thio)benzamide herbicides into a single data set and subsequent modeling of their herbicidal activities against PSII using MIA-QSAR. The robust and predictive models were used to estimate the pIC50 of new agrochemical candidates, which were proposed based on a chemical mixing of the substructures of the most active compounds present in the data set. The chemical features affecting the herbicidal activities were analyzed using MIA contour maps, whereas the ligand-enzyme interactions responsible for the binding affinities were rationalized through docking studies. The proposed compound possessing a thiobenzamide moiety and C-11 chain, H, NO2, OH, and OH as variable substituents was the most promising alternative.-
Idioma: dc.languageen-
Publicador: dc.publisherTaylor and Francis Online-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Biomolecular Structure and Dynamics-
Palavras-chave: dc.subjectStructure-activity-
Palavras-chave: dc.subject(Thio)benzamides-
Palavras-chave: dc.subjectHerbicidal activity-
Palavras-chave: dc.subjectPhotosystem II-
Título: dc.titleMIA-QSAR study of the structural merging of (thio)benzamide herbicides with photosynthetic system II inhibitory activities-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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