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Slight difference in the isomeric oximes K206 and K203 makes huge difference for the reactivation of organophosphorus-inhibited AChE: Theoretical and experimental aspects

Polisel, Daniel A
Author Polisel, Daniel A Department of Chemistry, Federal University of Lavras, Lavras, Brazil
de Castro, Alexandre A
Author de Castro, Alexandre A Department of Chemistry, Federal University of Lavras, Lavras, Brazil
Mancini, Daiana T
Author Mancini, Daiana T Department of Chemistry, Federal University of Lavras, Lavras, Brazil
da Cunha, Elaine F F
Author da Cunha, Elaine F F Department of Chemistry, Federal University of Lavras, Lavras, Brazil; Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro, Brazil
França, Tanos C C
Author França, Tanos C C Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense, Military Institute of Engineering, Rio de Janeiro, Brazil; Center for Basic and Applied Research, Faculty of Informatics and Management, University of Hradec Kralove, Hradec Kralove, Czech Republic
Ramalho, Teodorico C
Author Ramalho, Teodorico C Department of Chemistry, Federal University of Lavras, Lavras, Brazil; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove, Czech Republic. Electronic address: teo@ufla.br
Kuca, Kamil
Author Kuca, Kamil Biomedical Research Center, University Hospital Hradec Kralove, Hradec Kralove, Czech Republic; Department of Chemistry, Faculty of Science, University of Hradec Kralove, Hradec Kralove, Czech Republic. Electronic address: kamil.kuca@uhk.cz

Chemico-biological interactions. 2019 Aug 25 ; 309 () : 108671. [epub] 20190615

Chem Biol Interact
ISSN 1872-7786 | 0009-2797
Source

Language English Country Ireland Media print-electronic

Document type Journal Article

Persistent link https://www.medvik.cz/link/pmid31207225

PubMed 31207225
DOI 10.1016/j.cbi.2019.05.037
PII: S0009-2797(19)30295-9
Knihovny.cz E-resources

Keywords
K203, K206, Mechanistic studies, Nerve agents, Reactivator,
MeSH
Acetylcholinesterase chemistry metabolism MeSH
Quantum Theory MeSH
Mice MeSH
Nerve Agents chemistry metabolism MeSH
Organophosphorus Compounds chemistry metabolism MeSH
Organothiophosphorus Compounds chemistry metabolism MeSH
Oximes chemistry MeSH
Drug Design MeSH
Cholinesterase Reactivators chemistry metabolism MeSH
Molecular Docking Simulation MeSH
Thermodynamics MeSH
Binding Sites MeSH
Animals MeSH
Check Tag
Mice MeSH
Animals MeSH
Publication type
Journal Article MeSH
Names of Substances
Acetylcholinesterase MeSH
Nerve Agents MeSH
Organophosphorus Compounds MeSH
Organothiophosphorus Compounds MeSH
Oximes MeSH
Cholinesterase Reactivators MeSH
VX MeSH Browser

Studies with oximes have been extensively developed to design new reactivators with better efficiency, and greater spectrum of action. In this study, we aimed to analyze the influence of the Carbamoyl group position change in two isomeric oximes, K203 and K206, on the reactivation percentage of Mus musculus Acetylcholinesterase (MmAChE), inhibited by different nerve agents. Theoretical calculations were performed to assess the difference for the oxime activity with inhibited AChE-complexes and the factors that govern this difference. Comparing theoretical and experimental data, it is possible to observe that this change between the oximes results in different reactivation percentage for the same nerve agent, due to the different interaction modes and activation energy for the studied systems.

Biomedical Research Center University Hospital Hradec Kralove Hradec Kralove Czech Republic; Department of Chemistry Faculty of Science University of Hradec Kralove Hradec Kralove Czech Republic

Department of Chemistry Federal University of Lavras Lavras Brazil

Department of Chemistry Federal University of Lavras Lavras Brazil; Department of Chemistry Faculty of Science University of Hradec Kralove Hradec Kralove Czech Republic

Department of Chemistry Federal University of Lavras Lavras Brazil; Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense Military Institute of Engineering Rio de Janeiro Brazil

Laboratory of Molecular Modeling Applied to the Chemical and Biological Defense Military Institute of Engineering Rio de Janeiro Brazil; Center for Basic and Applied Research Faculty of Informatics and Management University of Hradec Kralove Hradec Kralove Czech Republic

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ISSN 1420-3049
Source

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