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Behavior of uncharged oximes compared to HI6 and 2-PAM in the human AChE-tabun conjugate: a molecular modeling approach

The result's identifiers

  • Result code in IS VaVaI

    <a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00179906%3A_____%2F18%3A10374724" target="_blank" >RIV/00179906:_____/18:10374724 - isvavai.cz</a>

  • Alternative codes found

    RIV/62690094:18450/17:50013963

  • Result on the web

    <a href="https://doi.org/10.1080/07391102.2017.1324322" target="_blank" >https://doi.org/10.1080/07391102.2017.1324322</a>

  • DOI - Digital Object Identifier

    <a href="http://dx.doi.org/10.1080/07391102.2017.1324322" target="_blank" >10.1080/07391102.2017.1324322</a>

Alternative languages

  • Result language

    angličtina

  • Original language name

    Behavior of uncharged oximes compared to HI6 and 2-PAM in the human AChE-tabun conjugate: a molecular modeling approach

  • Original language description

    Tabun is one of the most dangerous nerve agents because it has deleterious effects like inhibition of the essential enzymes acetylcholinesterase (AChE) and butyrylcholinesterase. Some oximes such HI6 as 2-PAM are nucleophiles that are capable to reactivate inhibited human AChE under some conditions. Zwitterionic and cationic species have the best chance of productive action on inhibited AChE. However uncharged oximes can give important interaction information. In order to investigate the interaction and behavior of cationic and uncharged oximes, we performed molecular docking simulations and molecular dynamics and calculated binding energies of complexes of these compounds with human AChE. The uncharged oximes of larger structure were more susceptible to the influence of the substituents on the phosphorus atom and presented low binding energies. In contrast, HI 6 and 2-PAM showed high binding energy values with great contribution of the amino acid Asp74, demonstrating the importance of the quaternary nitrogen to the affinity and interaction of the oximes/AChE tabun-inhibited complexes.

  • Czech name

  • Czech description

Classification

  • Type

    J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database

  • CEP classification

  • OECD FORD branch

    30104 - Pharmacology and pharmacy

Result continuities

  • Project

    <a href="/en/project/GA15-16701S" target="_blank" >GA15-16701S: Concept of non-quaternary reactivators AChE as the antidotes of organophsophorus poisoning - a new hope or a blind way?</a><br>

  • Continuities

    P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)

Others

  • Publication year

    2018

  • Confidentiality

    S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Data specific for result type

  • Name of the periodical

    Journal of Biomolecular Structure and Dynamics

  • ISSN

    0739-1102

  • e-ISSN

  • Volume of the periodical

    36

  • Issue of the periodical within the volume

    6

  • Country of publishing house

    US - UNITED STATES

  • Number of pages

    9

  • Pages from-to

    1430-1438

  • UT code for WoS article

    000429355100004

  • EID of the result in the Scopus database

    2-s2.0-85019565595