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Updated: Jun 15, 2026

Preparation and In Vivo Use of an Activity-based Probe for N-acylethanolamine Acid Amidase
Published on: November 23, 2016
Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data
Teodorico C Ramalho1, Tanos C C França, Magdalena N Rennó
1Chemistry Department, Federal University of Lavras, Lavras, MG, Brazil. teo@dqi.ufla.br
Abstract:
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.
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