J Appl Biomed 3:139-145, 2005 | DOI: 10.32725/jab.2005.018

Prediction of a new broad-spectrum reactivator capable of reactivating acetylcholinesterase inhibited by nerve agents

Vlastimil Dohnal1, Kamil Kuča2,*, Daniel Jun2
1 Department of Food Technology, Faculty of Agronomy, Mendel University of Agriculture and Forestry, Brno, Czech Republic
2 Department of Toxicology, Faculty of Military Health Sciences, University of Defence, Hradec Králové, Czech Republic

A methodology combining molecular structure represented by fragments, and artificial neural network (ANN) was applied for the prediction of a new acetylcholinesterase (AChE; EC 3.1.1.7) reactivator. We searched for a new structure of the AChE reactivator with the capability of reactivating AChE inhibited by almost all actual nerve agents. For this purpose, we have tested in vitro seventeen potential AChE reactivators for reactivation of AChE inhibited by sarin, cyclosarin, agent VX and tabun. The results obtained were used as input data for prediction by ANN. Using ANN we have predicted new AChE reactivators.

Keywords: oxime; acetylcholinesterase; reactivation; artificial neural networks; organophosphates; QSAR

Received: May 23, 2005; Published: July 31, 2005  Show citation

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Dohnal V, Kuča K, Jun D. Prediction of a new broad-spectrum reactivator capable of reactivating acetylcholinesterase inhibited by nerve agents. J Appl Biomed. 2005;3(3):139-145. doi: 10.32725/jab.2005.018.
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