Chemistry Department, Federal University of Lavras, Lavras, MG, Brazil.
Chem Biol Interact. 2010 Apr 15;185(1):73-7. doi: 10.1016/j.cbi.2010.02.026. Epub 2010 Feb 24.
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.
在这项工作中，提出并验证了一种使用 Molegro 和 Spartan 软件评估肟类化合物的结合常数和动力学重激活常数的理论方法，该方法基于文献中先前报道的体外数据。结果表明，重激活剂的理论结合自由能与实验数据非常吻合，这表明所提出的方法可以很好地预测肟类化合物的动力学和热力学参数，这可能有助于新的和更有效的肟类化合物的设计和选择。
