In silico pharmacophore modeling on known pyridinium oxime reactivators of cyclosarin (GF) inhibited AChE to aid discovery of potential, more efficacious novel non-oxime reactivators

Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F60162694%3AG44__%2F13%3A43874977" target="_blank" >RIV/60162694:G44__/13:43874977 - isvavai.cz</a>
Alternative codes found
RIV/62690094:18470/13:50001352
Result on the web
<a href="http://benthamscience.com/journal/contents.php?journalID=ccadd&issueID=114807" target="_blank" >http://benthamscience.com/journal/contents.php?journalID=ccadd&issueID=114807</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.2174/15734099113099990012" target="_blank" >10.2174/15734099113099990012</a>

Result language
angličtina
Original language name
In silico pharmacophore modeling on known pyridinium oxime reactivators of cyclosarin (GF) inhibited AChE to aid discovery of potential, more efficacious novel non-oxime reactivators
Original language description
Cyclohexyl methylphosphonofluoridate (cyclosarin, cyclosin, GF) is a highly toxic organophosphorus (OP) nerve agent considered as potential warfare threats and known to be resistant to conventional oxime antidotal therapy. To aid discovery of novel antidotes for GF toxicity, a three-dimensional in silico pharmacophore model for reactivation efficacy against GF intoxication is presented. The model was generated from published experimental percentage reactivation data on oximes as changes of AChE/BuChE activities in the whole blood after cyclosarin intoxication and administration. The generated pharmacophore model was found to contain a hydrogen bond donor site and two ring aromatic sites as necessary optimal features for reactivation of GF intoxication.Stereo-electronic features of oximes reported by us earlier provided guidance to develop the model and were found to be consistent with the reported structure activity data. Furthermore, from virtual screening of two commercial databases
Czech name
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Czech description
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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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Project
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Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Publication year
2013
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

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