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Molecules 2018, 23(9), 2291;

Novel Group of AChE Reactivators—Synthesis, In Vitro Reactivation and Molecular Docking Study

Department of Chemistry, Faculty of Science, University of Hradec Kralove, Rokitanskeho 62, 500 03 Hradec Kralove, Czech Republic
University Hospital in Hradec Kralove, Sokolska 581, 500 05 Hradec Kralove, Czech Republic
Department of Toxicology and Military Pharmacy, Faculty of Military Health Sciences, University of Defence, Trebesska 1575, 500 01 Hradec Kralove, Czech Republic
Authors to whom correspondence should be addressed.
Received: 15 August 2018 / Revised: 3 September 2018 / Accepted: 5 September 2018 / Published: 7 September 2018
(This article belongs to the Special Issue QSAR and QSPR: Recent Developments and Applications)
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The acetylcholinesterase (AChE) reactivators (e.g., obidoxime, asoxime) became an essential part of organophosphorus (OP) poisoning treatment, together with atropine and diazepam. They are referred to as a causal treatment of OP poisoning, because they are able to split the OP moiety from AChE active site and thus renew its function. In this approach, fifteen novel AChE reactivators were determined. Their molecular design originated from former K-oxime compounds K048 and K074 with remaining oxime part of the molecule and modified part with heteroarenium moiety. The novel compounds were prepared, evaluated in vitro on human AChE (HssAChE) inhibited by tabun, paraoxon, methylparaoxon or DFP and compared to commercial HssAChE reactivators (pralidoxime, methoxime, trimedoxime, obidoxime, asoxime) or previously prepared compounds (K048, K074, K075, K203). Some of presented oxime reactivators showed promising ability to reactivate HssAChE comparable or higher than the used standards. The molecular modelling study was performed with one compound that presented the ability to reactivate GA-inhibited HssAChE. The SAR features concerning the heteroarenium part of the reactivator’s molecule are described. View Full-Text
Keywords: organophosphate; acetylcholinesterase; reactivation; oxime; in vitro; molecular docking organophosphate; acetylcholinesterase; reactivation; oxime; in vitro; molecular docking

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Malinak, D.; Nepovimova, E.; Jun, D.; Musilek, K.; Kuca, K. Novel Group of AChE Reactivators—Synthesis, In Vitro Reactivation and Molecular Docking Study. Molecules 2018, 23, 2291.

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