About: Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
Description	In this work a theoretical methodology for evaluation of the association and kinetic reactivation constants of oximes using the Molegro and Spartan softwares was proposed and validated facing in vitro data previously reported in the literature. Results showed a very good agreement between the theoretical binding free energies of the reactivators and experimental data, suggesting that the proposed methodology could work well in the prediction of kinetic and thermodynamics parameters for oximes that might be helpful for the design and selection of new and more effective oximes. In this work a theoretical methodology for evaluation of the association and kinetic reactivation constants of oximes using the Molegro and Spartan softwares was proposed and validated facing in vitro data previously reported in the literature. Results showed a very good agreement between the theoretical binding free energies of the reactivators and experimental data, suggesting that the proposed methodology could work well in the prediction of kinetic and thermodynamics parameters for oximes that might be helpful for the design and selection of new and more effective oximes. (en)
Title	Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data (en)
skos:prefLabel	Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data (en)
skos:notation	RIV/60162694:G44__/10:00002240!RIV11-GA0-G44_____
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(GP305/07/P162)
http://linked.open...iv/cisloPeriodika	187
http://linked.open...vai/riv/dodaniDat	2011
http://linked.open...aciTvurceVysledku	Kuča, 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	253977
http://linked.open...ai/riv/idVysledku	RIV/60162694:G44__/10:00002240
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	acetylcholinesterase; QM/MM; chemical mechanism of reactivation; neurotoxic agents; conformational-analysis; tabun; pralidoxime; docking; complex; oximes; agents; HI-6 (en)
http://linked.open.../riv/klicoveSlovo	pralidoxime chemical mechanism of reactivation docking oximes HI-6 acetylcholinesterase agents complex tabun neurotoxic agents QM/MM conformational-analysis
http://linked.open...odStatuVydavatele	IE - Irsko
http://linked.open...ontrolniKodProRIV	[C670DCD26918]
http://linked.open...i/riv/nazevZdroje	Chemico-Biological Interactions
http://linked.open...in/vavai/riv/obor	FP
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	6 (xsd:int)
http://linked.open...vavai/riv/projekt	Relationship between structure of acetylcholinesterase reactivators and their reactivation potency
http://linked.open...UplatneniVysledku	2010
http://linked.open...v/svazekPeriodika	2010
http://linked.open...iv/tvurceVysledku	Kuča, Kamil França, TCC Guimarães, AP Ramalho, TC Renno, MN da Cunha, EFF
http://linked.open...ain/vavai/riv/wos	000281108600081
issn	0009-2797
number of pages	5 (xsd:int)
http://localhost/t...ganizacniJednotka	G44

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