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Autor
Bernardo, Leandro B 1 Borges, Caio V N 1 Botelho, Fernanda D 1 Carvalho-Silva, Taynara 1 Cavalcante, Samir F A 1 Ferreira Neto, Denise C 1 Ferreira, Cíntia N 1 França, Tanos C C 1 Gonçalves, Arlan S 1 Kitagawa, Daniel A S 1 Kuča, Kamil 1 LaPlante, Steven R 1 Lima, Antonio L S 1 Nepovimova, Eugenie 1 Rodrigues, Rafael B 1 Santos, Marcelo C 1
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Pracoviště
Chemical Engineering Department Milit... 1 Department of Chemistry Faculty of Sc... 1 Federal Institute of Education Scienc... 1 Federal University of Espírito Santo ... 1 Institute of Chemical Biological Radi... 1 Laboratory of Molecular Modeling Appl... 1 Université de Québec INRS Centre Arma... 1
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- Check Tag
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- Země
- Časopis/zdroj
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- Vlastník
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Autor
Bernardo, Leandro B 1 Borges, Caio V N 1 Botelho, Fernanda D 1 Carvalho-Silva, Taynara 1 Cavalcante, Samir F A 1 Ferreira Neto, Denise C 1 Ferreira, Cíntia N 1 França, Tanos C C 1 Gonçalves, Arlan S 1 Kitagawa, Daniel A S 1 Kuča, Kamil 1 LaPlante, Steven R 1 Lima, Antonio L S 1 Nepovimova, Eugenie 1 Rodrigues, Rafael B 1 Santos, Marcelo C 1
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Pracoviště
Chemical Engineering Department Milit... 1 Department of Chemistry Faculty of Sc... 1 Federal Institute of Education Scienc... 1 Federal University of Espírito Santo ... 1 Institute of Chemical Biological Radi... 1 Laboratory of Molecular Modeling Appl... 1 Université de Québec INRS Centre Arma... 1
- Formát
- Publikační typ
- Check Tag
- Kategorie
- Jazyk
- Země
- Časopis/zdroj
- Dostupnost
- Vlastník
Medline Complete (EBSCOhost) od 2000-01-01 do Před 1 rokem
Health & Medicine (ProQuest) od 2002-01-01 do Před 1 rokem
Public Health Database (ProQuest) od 2002-01-01 do Před 1 rokem
PubMed
35666269
DOI
10.1007/s00204-022-03316-z
Knihovny.cz E-zdroje
The misuse of novichok agents in assassination attempts has been reported in the international media since 2018. These relatively new class of neurotoxic agents is claimed to be more toxic than the agents of the G and V series and so far, there is no report yet in literature about potential antidotes against them. To shed some light into this issue, we report here the design and synthesis of NTMGMP, a surrogate of A-242 and also the first surrogate of a novichok agent useful for experimental evaluation of antidotes. Furthermore, the efficiency of the current commercial oximes to reactivate NTMGMP-inhibited acetylcholinesterase (AChE) was evaluated. The Ellman test was used to confirm the complete inhibition of AChE, and to compare the subsequent rates of reactivation in vitro as well as to evaluate aging. In parallel, molecular docking, molecular dynamics and MM-PBSA studies were performed on a computational model of the human AChE (HssAChE)/NTMGMP complex to assess the reactivation performances of the commercial oximes in silico. Experimental and theoretical studies matched the exact hierarchy of efficiency and pointed to trimedoxime as the most promising commercial oxime for reactivation of AChE inhibited by A-242.
- MeSH
- acetylcholinesterasa MeSH
- antidota farmakologie MeSH
- cholinesterasové inhibitory toxicita MeSH
- lidé MeSH
- nervová bojová látka * toxicita MeSH
- oximy farmakologie MeSH
- reaktivátory cholinesterázy * farmakologie MeSH
- simulace molekulového dockingu MeSH
- Check Tag
- lidé MeSH
- Publikační typ
- časopisecké články MeSH
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