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dc.creatorFaria, Adriana C. de-
dc.creatorDaré, Joyce K.-
dc.creatorCunha, Elaine F. F. da-
dc.creatorFreitas, Matheus P.-
dc.date.accessioned2022-07-28T19:38:36Z-
dc.date.available2022-07-28T19:38:36Z-
dc.date.issued2022-03-
dc.identifier.citationFARIA, A. C. de et al. Computer-assisted improvement of sulfonylureas with antifungal properties and limited herbicidal activity: potential application in forage conservation. Journal of Agricultural and Food Chemistry, [S.I.], v. 70, p. 3321-3330, 2022. DOI: https://doi.org/10.1021/acs.jafc.1c07352.pt_BR
dc.identifier.urihttps://doi.org/10.1021/acs.jafc.1c07352pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/50747-
dc.description.abstractThis 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.pt_BR
dc.languageen_USpt_BR
dc.publisherAmerican Chemical Societypt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Agricultural and Food Chemistrypt_BR
dc.subjectAntifungalpt_BR
dc.subjectHerbicidept_BR
dc.subjectSilagept_BR
dc.subjectAcetohydroxyacid synthase (AHAS)pt_BR
dc.subjectQuantitative structure−activity relationship (QSAR)pt_BR
dc.subjectMultivariate image analysispt_BR
dc.subjectDockingpt_BR
dc.subjectAntifúngicopt_BR
dc.subjectHerbicidapt_BR
dc.subjectSilagempt_BR
dc.subjectAceto-hidroxiácido sintasept_BR
dc.subjectAnálise multivariada de imagempt_BR
dc.subjectRelação Quantitativa Estrutura-Atividadept_BR
dc.titleComputer-assisted improvement of sulfonylureas with antifungal properties and limited herbicidal activity: potential application in forage conservationpt_BR
dc.typeArtigopt_BR
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