Journal
CHEMICO-BIOLOGICAL INTERACTIONS
Volume 185, Issue 1, Pages 73-77Publisher
ELSEVIER IRELAND LTD
DOI: 10.1016/j.cbi.2010.02.026
Keywords
Acetylcholinesterase; QM/MM; Chemical mechanism of reactivation; Neurotoxic agents
Funding
- Brazilian agencies FAPEMIG
- FRF/IME
- CAPES/PRODEFESA
- FAPERJ
- CNPq
- Czech Grant Agency [305/07/P162]
Ask authors/readers for more resources
In this work a theoretical methodology for evaluation of the association and kinetic reactivation constants of oximes using the Molegro (R) and Spartan (R) 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. (C) 2010 Elsevier Ireland Ltd. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available