About: In silico pharmacophore model for tabun-inhibited acetylcholinesterase (AChE) reactivators: a study of their stereoelectronic properties

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	Organophosphorus (OP) nerve agents that inhibit acetylcholinesterase (AChE; EC 3.1.1.7) function in the nervous system, causing acute intoxication. If untreated, death can result. Inhibited AChE can be reactivated by oximes, antidotes for OP exposure. However, OP intoxication caused by the nerve agent tabun (GA) is particularly resistant to oximes, which poorly reactivate GA-inhibited AChE. In an attempt to develop a rational strategy for the discovery and design of novel reactivators with lower toxicity and increased efficacy in reactivating GA-inhibited AChE, we developed the first in silico pharmacophore model for binding affinity of GA-inhibited AChE from a set of 11 oximes. Oximes were analyzed for stereoelectronic profiles and three-dimensional quantitative structure-activity relationship pharmacophores using ab initio quantum chemical and pharmacophore generation methods. Quantum chemical methods were sequentially used from semiempirical AM1 to hierarchical ab initio calculations to determine t Organophosphorus (OP) nerve agents that inhibit acetylcholinesterase (AChE; EC 3.1.1.7) function in the nervous system, causing acute intoxication. If untreated, death can result. Inhibited AChE can be reactivated by oximes, antidotes for OP exposure. However, OP intoxication caused by the nerve agent tabun (GA) is particularly resistant to oximes, which poorly reactivate GA-inhibited AChE. In an attempt to develop a rational strategy for the discovery and design of novel reactivators with lower toxicity and increased efficacy in reactivating GA-inhibited AChE, we developed the first in silico pharmacophore model for binding affinity of GA-inhibited AChE from a set of 11 oximes. Oximes were analyzed for stereoelectronic profiles and three-dimensional quantitative structure-activity relationship pharmacophores using ab initio quantum chemical and pharmacophore generation methods. Quantum chemical methods were sequentially used from semiempirical AM1 to hierarchical ab initio calculations to determine t (en)
Title	In silico pharmacophore model for tabun-inhibited acetylcholinesterase (AChE) reactivators: a study of their stereoelectronic properties In silico pharmacophore model for tabun-inhibited acetylcholinesterase (AChE) reactivators: a study of their stereoelectronic properties (en)
skos:prefLabel	In silico pharmacophore model for tabun-inhibited acetylcholinesterase (AChE) reactivators: a study of their stereoelectronic properties In silico pharmacophore model for tabun-inhibited acetylcholinesterase (AChE) reactivators: a study of their stereoelectronic properties (en)
skos:notation	RIV/60162694:G44__/10:00002346!RIV11-MO0-G44_____
http://linked.open...avai/riv/aktivita	Z
http://linked.open...avai/riv/aktivity	Z(MO0FVZ0000604)
http://linked.open...iv/cisloPeriodika	1
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Kuča, Kamil Musílek, Kamil
http://linked.open.../riv/druhVysledku	J - Článek v odborném periodiku
http://linked.open...iv/duvernostUdaju	S - Úplné a pravdivé údaje nepodléhající ochraně podle zvláštních právních předpisů
http://linked.open...titaPredkladatele	Ministerstvo obrany / Univerzita obrany - Fakulta vojenského zdravotnictví Hradec Králové
http://linked.open...dnocenehoVysledku	263277
http://linked.open...ai/riv/idVysledku	RIV/60162694:G44__/10:00002346
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	currently available oximes; cholinesterase reactivators; crystal-structures; design; conformations; antidotes; obidoxime; mechanism; efficacy; analogs (en)
http://linked.open.../riv/klicoveSlovo	efficacy obidoxime analogs antidotes design crystal-structures conformations cholinesterase reactivators currently available oximes mechanism
http://linked.open...odStatuVydavatele	US - Spojené státy americké
http://linked.open...ontrolniKodProRIV	[319AA39CE20E]
http://linked.open...i/riv/nazevZdroje	Chemical Research in Toxicology
http://linked.open...in/vavai/riv/obor	FP
http://linked.open...ichTvurcuVysledku	2 (xsd:int)
http://linked.open...cetTvurcuVysledku	4 (xsd:int)
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	23
http://linked.open...iv/tvurceVysledku	Kuča, Kamil Musílek, Kamil Gordon, R. Bhattacharjee, A.
http://linked.open...ain/vavai/riv/wos	000273618500005
http://linked.open...n/vavai/riv/zamer	Informační zabezpečení krizového managementu pro oblast zdravotnictví
issn	0893-228X
number of pages	11 (xsd:int)
http://localhost/t...ganizacniJednotka	G44
is http://linked.open...avai/riv/vysledek of	In silico pharmacophore model for tabun-inhibited acetylcholinesterase (AChE) reactivators: a study of their stereoelectronic properties

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