Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data.
| Autor: | Ramalho TC; Chemistry Department - Federal University of Lavras - Campus Universitário, 3037, 37200-000 Lavras, MG, Brazil. teo@dqi.ufla.br, Tanos CC, Rennó MN, Guimarães AP, da Cunha EF, Kuca K |
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| Jazyk: | angličtina |
| Zdroj: | Chemico-biological interactions [Chem Biol Interact] 2010 Sep 06; Vol. 187 (1-3), pp. 436-40. |
| DOI: | 10.1016/j.cbi.2010.05.016 |
| Abstrakt: | In this work a theoretical methodology for evaluation of the association and kinetic reactivation constants of oximes using the Molegro and Spartan softwares was proposed and validated facing in vitro data previously reported in the literature. Results showed a very good agreement between the theoretical binding free energies of the reactivators and experimental data, suggesting that the proposed methodology could work well in the prediction of kinetic and thermodynamics parameters for oximes that might be helpful for the design and selection of new and more effective oximes. (Copyright (c) 2010 Elsevier Ireland Ltd. All rights reserved.) |
| Databáze: | MEDLINE |
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