Mono-oxime bisquaternary acetylcholinesterase reactivators with prop-1,3-diyl linkage - Preparation, in vitro screening and molecular docking
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216208%3A11160%2F11%3A10100527" target="_blank" >RIV/00216208:11160/11:10100527 - isvavai.cz</a>
Alternative codes found
RIV/60162694:G44__/11:00002446 RIV/44555601:13440/11:43882723
Result on the web
<a href="http://www.sciencedirect.com/science/article/pii/S0968089610011120" target="_blank" >http://www.sciencedirect.com/science/article/pii/S0968089610011120</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.bmc.2010.12.021" target="_blank" >10.1016/j.bmc.2010.12.021</a>
Alternative languages
Result language
angličtina
Original language name
Mono-oxime bisquaternary acetylcholinesterase reactivators with prop-1,3-diyl linkage - Preparation, in vitro screening and molecular docking
Original language description
In this paper, fourteen novel AChE reactivators are described. Their design originated from a former promising compound K027. These compounds were synthesized, evaluated in vitro on human AChE (hAChE) inhibited by tabun, paraoxon, methylparaoxon and DFPand then compared to commercial hAChE reactivators (pralidoxime, HI-6, trimedoxime, obidoxime, methoxime) or previously prepared compounds (K027, K203). Three of these novel compounds showed a promising ability to reactivate hAChE comparable or better than the used standards. Consequently, a molecular docking study was performed for three of these promising novel compounds. The docking results confirmed the apparent influence of pi-pi or cation -pi interactions and hydrogen bonding for reactivator binding within the hAChE active site cleft. The SAR features concerning the non-oxime part of the reactivator molecule are also discussed.
Czech name
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Czech description
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Classification
Type
J<sub>x</sub> - Unclassified - Peer-reviewed scientific article (Jimp, Jsc and Jost)
CEP classification
FR - Pharmacology and apothecary chemistry
OECD FORD branch
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Result continuities
Project
<a href="/en/project/ME09086" target="_blank" >ME09086: Development of novel antidotal treatment against organophosphorus pesticides</a><br>
Continuities
S - Specificky vyzkum na vysokych skolach
Others
Publication year
2011
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Bioorganic and Medicinal Chemistry
ISSN
0968-0896
e-ISSN
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Volume of the periodical
19
Issue of the periodical within the volume
2
Country of publishing house
GB - UNITED KINGDOM
Number of pages
9
Pages from-to
754-762
UT code for WoS article
000287590500005
EID of the result in the Scopus database
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