Construction and assessment of reaction models of class I EPSP synthase: molecular docking and density functional theoretical calculations

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorRamalho, T. C.-
Autor(es): dc.creatorCaetano, M. S.-
Autor(es): dc.creatorCunha, E. F. da-
Autor(es): dc.creatorSouza, T. C.-
Autor(es): dc.creatorRocha, M. V.-
Data de aceite: dc.date.accessioned2026-02-09T12:05:37Z-
Data de disponibilização: dc.date.available2026-02-09T12:05:37Z-
Data de envio: dc.date.issued2017-10-11-
Data de envio: dc.date.issued2017-10-11-
Data de envio: dc.date.issued2009-10-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/15526-
Fonte completa do material: dc.identifierhttps://www.ncbi.nlm.nih.gov/pubmed/19583445-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1154159-
Descrição: dc.descriptionThe high frequency of contamination by herbicides suggests the need for more active and selective herbicides. Glyphosate is the active component of one of the top-selling herbicides, which is also a potent EPSP synthase inhibitor. That is a key enzyme in the shikimic acid pathway, which is found only in plants and some microorganisms. Thus, EPSP synthase is regarded as a prime target for herbicides. In this line, molecular modeling studies using molecular dynamics simulations and DFT techniques were performed to understand the interaction of glyphosate and its analogs with the wild type enzyme and Gly96Ala mutant EPSP synthase. In addition, we investigated the reaction mechanism of the natural substrate. Our findings indicate some key points to the design of new selective glyphosate derivates.-
Idioma: dc.languageen-
Publicador: dc.publisherPublMed-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Biomolecular Structure and Dynamics-
Palavras-chave: dc.subjectHerbicides-
Palavras-chave: dc.subjectGlyphosate-
Palavras-chave: dc.subjectEPSP synthase inhibitor-
Palavras-chave: dc.subjectShikimic acid-
Palavras-chave: dc.subjectHerbicidas-
Palavras-chave: dc.subjectGlifosato-
Palavras-chave: dc.subjectInibidor de EPSP sintase-
Palavras-chave: dc.subjectÁcido xiquimico-
Título: dc.titleConstruction and assessment of reaction models of class I EPSP synthase: molecular docking and density functional theoretical calculations-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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