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dc.creatorRamalho, Teodorico C.-
dc.creatorRocha, Marcus V. J.-
dc.creatorCunha, Elaine F. F. da-
dc.creatorOliveira, Luiz C. A.-
dc.creatorCarvalho, Kele T. G.-
dc.date.accessioned2018-01-26T10:22:56Z-
dc.date.available2018-01-26T10:22:56Z-
dc.date.issued2010-
dc.identifier.citationRAMALHO, T. C. et al. Understanding the molecular behavior of organotin compounds to design their effective use as grochemicals: exploration via quantum chemistry and experiments. Journal of Biomolecular Structure and Dynamics, New York, v. 28, n. 2, p. 227-238, 2010.pt_BR
dc.identifier.urihttp://www.tandfonline.com/doi/abs/10.1080/07391102.2010.10507355pt_BR
dc.identifier.urihttp://repositorio.ufla.br/jspui/handle/1/28457-
dc.description.abstractThe 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.pt_BR
dc.languageen_USpt_BR
dc.publisherTaylor & Francispt_BR
dc.rightsrestrictAccesspt_BR
dc.sourceJournal of Biomolecular Structure and Dynamicspt_BR
dc.subjectOrganotin compoundspt_BR
dc.subjectMolecular dockingpt_BR
dc.subjectDFT calculationspt_BR
dc.subjectMolecular modelingpt_BR
dc.subjectCompostos de organotinapt_BR
dc.subjectDocagem molecularpt_BR
dc.subjectCálculos DFTpt_BR
dc.subjectModelagem molecularpt_BR
dc.titleUnderstanding the molecular behavior of organotin compounds to design their effective use as grochemicals: exploration via quantum chemistry and experimentspt_BR
dc.typeArtigopt_BR
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