AI Article Synopsis
- A theoretical methodology for evaluating the association and kinetic reactivation constants of oximes was developed and validated against existing in vitro data.
- The results indicated strong alignment between the theoretical binding free energies and experimental findings.
- This suggests that the proposed methodology could effectively predict kinetic and thermodynamic parameters for oximes, aiding in the design of more effective oxime compounds.
Article 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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| http://dx.doi.org/10.1016/j.cbi.2010.02.026 | DOI Listing |
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