ISSN 1214-0287 (on-line)
ISSN 1214-021X (printed)

Volume 3 (2005), No 3, p 139-145

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

Vlastimil Dohnal, Kamil Kuca, Daniel Jun

Address: Kamil Kuca, Department of Toxicology, School of Military Health Sciences, Trebesska 1575, University of Defence, 500 01 Hradec Kralove, Czech Republic

Received 23rd May 2005.
Published online 10th September 2005.

Full text article (pdf)

A methodology combining molecular structure represented by fragments, and artificial neural network (ANN) was applied for the prediction of a new acetylcholinesterase (AChE; EC 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.

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

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