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Chlorinated pyridinium oximes are potent reactivators of acetylcholinesterase inhibited by nerve agents (CROSBI ID 665639)

Prilog sa skupa u časopisu | sažetak izlaganja sa skupa | međunarodna recenzija

Zorbaz, Tamara ; Maraković, Nikola ; Musilek, Kamil ; Kovarik, Zrinka Chlorinated pyridinium oximes are potent reactivators of acetylcholinesterase inhibited by nerve agents // Vojenské zdravotnické listy / Korábečný, Jan ; Soukup, Ondrej (ur.). 2018. str. 78-78

Podaci o odgovornosti

Zorbaz, Tamara ; Maraković, Nikola ; Musilek, Kamil ; Kovarik, Zrinka

engleski

Chlorinated pyridinium oximes are potent reactivators of acetylcholinesterase inhibited by nerve agents

Chlorinated bispyridinium aldoximes (Cl-oximes) analogous to previously reported efficient reactivators of inhibited AChE (K027, K048, K203) were designed and synthesized with the premise that the addition of a chlorine atom increases their lipophilicity in comparison to the reference oximes and that they could therefore achieve higher brain concentrations than the ones reported for non-chlorinated analogues. The affinity of hAChE for Cl-oximes was moderate, but higher than for analogous non-chlorinated oximes, as well as higher than the affinity of hBChE for Cl-oximes. Their reactivation efficacy for nerve agent-inhibited AChE was in the following order: cyclosarin>VX>sarin>tabun. Predictably, the electron-withdrawing effect of the chlorine atom led to a lower pKa value of the oxime groups as confirmed by UV/VIS measurements. Finally, using the molecular modelling approach we attempted to attribute the differences in the predicted binding modes of the tested oximes to their observed reactivity. As molecular docking results suggested, the non- bonding interactions between the chlorine atoms and neighbouring amino acid residues play a significant role in the stabilization of Cl- oximes in a productive conformation in the case of cyclosarin-inhibited AChE. Acknowledgment: This work was supported by the Croatian Science Foundation (no. 4307) and the Grant Agency of the Czech Republic (no. 18- 01734S).

organophosphates, antidotes, HI-6, 2-PAM

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Podaci o prilogu

78-78.

2018.

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objavljeno

Podaci o matičnoj publikaciji

Vojenské zdravotnické listy

Korábečný, Jan ; Soukup, Ondrej

Hradec Kralove: University of Defence, Faculty of Military Health Sciences, Czech Republic

0372-7025

Podaci o skupu

13th International Meeting on Cholinesterases ; 7th International Conference on Paraoxonases

poster

09.09.2018-14.09.2018

Hradec Králové, Češka Republika

Povezanost rada

Kemija, Javno zdravstvo i zdravstvena zaštita, Farmacija

Poveznice