Understanding the molecular behavior of organotin compounds to design their effective use as grochemicals: exploration via quantum chemistry and experiments

Registro completo de metadados
MetadadosDescriçãoIdioma
Autor(es): dc.creatorRamalho, Teodorico C.-
Autor(es): dc.creatorRocha, Marcus V. J.-
Autor(es): dc.creatorCunha, Elaine F. F. da-
Autor(es): dc.creatorOliveira, Luiz C. A.-
Autor(es): dc.creatorCarvalho, Kele T. G.-
Data de aceite: dc.date.accessioned2026-02-09T11:27:20Z-
Data de disponibilização: dc.date.available2026-02-09T11:27:20Z-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2018-01-26-
Data de envio: dc.date.issued2010-
Fonte completa do material: dc.identifierhttps://repositorio.ufla.br/handle/1/28457-
Fonte completa do material: dc.identifierhttp://www.tandfonline.com/doi/abs/10.1080/07391102.2010.10507355-
Fonte: dc.identifier.urihttp://educapes.capes.gov.br/handle/capes/1141153-
Descrição: dc.descriptionThe high frequency of contamination by herbicides suggests the need for more active and selective agrochemicals. Organotin compounds are the active component of some herbicides, such as Du-Ter and Brestan, which is also a potent inhibitor of the F1Fo ATP Synthase. That is a key enzyme, because the ATP production is one of the major chemical reactions in living organisms. Thus ATP Synthase is regarded as a prime target for organotin compounds. In this line, molecular modeling studies and DFT calculations were performed in order to understand the molecular behavior of those compounds in solution. In addition, we investigated the reaction mechanism by ESI-MS analyses of the diphenyltin dichloride. Our findings indicate that an unstable key-intermediate generated in situ might take place in the reaction with ATP Synthase.-
Idioma: dc.languageen-
Publicador: dc.publisherTaylor & Francis-
Direitos: dc.rightsrestrictAccess-
???dc.source???: dc.sourceJournal of Biomolecular Structure and Dynamics-
Palavras-chave: dc.subjectOrganotin compounds-
Palavras-chave: dc.subjectMolecular docking-
Palavras-chave: dc.subjectDFT calculations-
Palavras-chave: dc.subjectMolecular modeling-
Palavras-chave: dc.subjectCompostos de organotina-
Palavras-chave: dc.subjectDocagem molecular-
Palavras-chave: dc.subjectCálculos DFT-
Palavras-chave: dc.subjectModelagem molecular-
Título: dc.titleUnderstanding the molecular behavior of organotin compounds to design their effective use as grochemicals: exploration via quantum chemistry and experiments-
Tipo de arquivo: dc.typeArtigo-
Aparece nas coleções:Repositório Institucional da Universidade Federal de Lavras (RIUFLA)

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