Use este identificador para citar ou linkar para este item: http://repositorio.ufla.br/jspui/handle/1/55470
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dc.creatorMartins, Francisco Antonio-
dc.creatorDaré, Joyce K.-
dc.creatorFreitas, Matheus P.-
dc.date.accessioned2022-11-09T15:46:50Z-
dc.date.available2022-11-09T15:46:50Z-
dc.date.issued2022-07-18-
dc.identifier.citationMARTINS, F. A.; DARE, J. K.; FREITAS, M. P. Computer-assisted proposition of promising aryloxyacetic acid derivatives as HPPD inhibitors. Journal of Agricultural and Food Chemistry, [S.l.], v. 70, n. 29, p. 8986-8993, 2022. DOI: 10.1021/acs.jafc.2c02954.pt_BR
dc.identifier.urihttps://pubs.acs.org/doi/10.1021/acs.jafc.2c02954pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/55470-
dc.description.abstractA series of aryloxyacetic acid derivatives have demonstrated promising herbicidal performance by inhibition of the hydroxyphenylpyruvate deoxygenase (HPPD) enzyme. We hereby applied quantitative structure–activity relationship (QSAR) and docking strategies to model and chemically understand the bioactivities of these compounds and subsequently propose unprecedented analogues aiming at improving the herbicidal and environmental properties. Bulky halogens at the 2-, 3-, 4-, and 6-positions of an aromatic ring, CF3 in 4-position, and the 2-NO2 group in a phenyl ring appear to favor the HPPD inhibition. At the same time, Me and OMe substituents contribute to decreasing the pKi values. Accordingly, a few compounds were proposed and the candidate with 2,4,6-triBr substituents demonstrated an estimated pKi similar to those of the best library compounds. This finding was corroborated by the docking scores of the ligand–enzyme interactions. In addition, the high calculated lipophilicity of some proposed agrochemicals suggests that they should have low soil mobility and, therefore, are not prone to easily leach out and reach groundwater, despite causing other ecological issues.pt_BR
dc.languageen_USpt_BR
dc.publisherAmerican Chemical Society (ACS)pt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Agricultural and Food Chemistrypt_BR
dc.subjectQSARpt_BR
dc.subjectDockingpt_BR
dc.subjectHerbicidespt_BR
dc.subjectHPPD enzymept_BR
dc.subjectAryloxyacetic acidspt_BR
dc.subjectHydroxyphenylpyruvate deoxygenase (HPPD)pt_BR
dc.subjectQuantitative structure-activity relationship (QSAR)pt_BR
dc.titleComputer-assisted proposition of promising aryloxyacetic acid derivatives as HPPD inhibitorspt_BR
dc.typeArtigopt_BR
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