Development of new acetylcholinesterase reactivators: Molecular modeling versus in vitro data

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.