Please use this identifier to cite or link to this item: http://repositorio.ufla.br/jspui/handle/1/28457
Title: Understanding the molecular behavior of organotin compounds to design their effective use as grochemicals: exploration via quantum chemistry and experiments
Keywords: Organotin compounds
Molecular docking
DFT calculations
Molecular modeling
Compostos de organotina
Docagem molecular
Cálculos DFT
Modelagem molecular
Issue Date: 2010
Publisher: Taylor & Francis
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.
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.
URI: http://www.tandfonline.com/doi/abs/10.1080/07391102.2010.10507355
http://repositorio.ufla.br/jspui/handle/1/28457
Appears in Collections:DQI - Artigos publicados em periódicos

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