Vyas_2008_Chem.Biol.Interact_175_187

Reference

Title : Reactivation of model cholinesterases by oximes and intermediate phosphyloximes: a computational study - Vyas_2008_Chem.Biol.Interact_175_187
Author(s) : Vyas S , Hadad CM
Ref : Chemico-Biological Interactions , 175 :187 , 2008
Abstract : Phosphyloximes (POX) are generated upon the reactivation of organophosphorus (OP)-inhibited cholinesterases (ChEs) by pyridinium oximes. These POXs are known to be potent inhibitors of the ChEs following reactivation. However, they can also decompose to give an OP derivative and a cyano derivative of the oxime when a base abstracts the benzylic proton. Using density functional theory, thermodynamic properties were calculated for the reactivation and decomposition pathways of three different oximes (2-PAM, 3-PAM and 4-PAM) with six different OPs (cyclosarin, paraoxon, sarin, tabun, VR and VX). For reactivation purposes, 2-PAM is predicted to be more efficient than 3- and 4-PAM. Based on atomic charges and relative energies, 2-POXs were found to be more inclined towards the decomposition process.
ESTHER : Vyas_2008_Chem.Biol.Interact_175_187
PubMedSearch : Vyas_2008_Chem.Biol.Interact_175_187
PubMedID: 18582852

Related information

Reactivator 3-PAM4-PAM

Citations formats

Vyas S, Hadad CM (2008)
Reactivation of model cholinesterases by oximes and intermediate phosphyloximes: a computational study
Chemico-Biological Interactions 175 :187

Vyas S, Hadad CM (2008)
Chemico-Biological Interactions 175 :187

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    [paper] => Vyas_2008_Chem.Biol.Interact_175_187
    [author] => Vyas S || Hadad CM
    [year] => 2008
    [title] => Reactivation of model cholinesterases by oximes and intermediate phosphyloximes: a computational study
    [journal] => Chemico-Biological Interactions
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    [page] => 187
    [medline] => 18582852
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            [content] => Phosphyloximes (POX) are generated upon the reactivation of organophosphorus (OP)-inhibited cholinesterases (ChEs) by pyridinium oximes. These POXs are known to be potent inhibitors of the ChEs following reactivation. However, they can also decompose to give an OP derivative and a cyano derivative of the oxime when a base abstracts the benzylic proton. Using density functional theory, thermodynamic properties were calculated for the reactivation and decomposition pathways of three different oximes (2-PAM, 3-PAM and 4-PAM) with six different OPs (cyclosarin, paraoxon, sarin, tabun, VR and VX). For reactivation purposes, 2-PAM is predicted to be more efficient than 3- and 4-PAM. Based on atomic charges and relative energies, 2-POXs were found to be more inclined towards the decomposition process.
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