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DC Field | Value | Language |
---|---|---|
dc.creator | Ramalho, Teodorico C. | - |
dc.creator | Rocha, Marcus V. J. | - |
dc.creator | Cunha, Elaine F. F. da | - |
dc.creator | Oliveira, Luiz C. A. | - |
dc.creator | Carvalho, Kele T. G. | - |
dc.date.accessioned | 2018-01-26T10:22:56Z | - |
dc.date.available | 2018-01-26T10:22:56Z | - |
dc.date.issued | 2010 | - |
dc.identifier.citation | RAMALHO, 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.uri | http://www.tandfonline.com/doi/abs/10.1080/07391102.2010.10507355 | pt_BR |
dc.identifier.uri | http://repositorio.ufla.br/jspui/handle/1/28457 | - |
dc.description.abstract | The 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.language | en_US | pt_BR |
dc.publisher | Taylor & Francis | pt_BR |
dc.rights | restrictAccess | pt_BR |
dc.source | Journal of Biomolecular Structure and Dynamics | pt_BR |
dc.subject | Organotin compounds | pt_BR |
dc.subject | Molecular docking | pt_BR |
dc.subject | DFT calculations | pt_BR |
dc.subject | Molecular modeling | pt_BR |
dc.subject | Compostos de organotina | pt_BR |
dc.subject | Docagem molecular | pt_BR |
dc.subject | Cálculos DFT | pt_BR |
dc.subject | Modelagem molecular | pt_BR |
dc.title | Understanding the molecular behavior of organotin compounds to design their effective use as grochemicals: exploration via quantum chemistry and experiments | pt_BR |
dc.type | Artigo | pt_BR |
Appears in Collections: | DQI - Artigos publicados em periódicos |
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