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Statements

Subject Item
n2:RIV%2F60162694%3AG44__%2F10%3A00002240%21RIV11-GA0-G44_____
rdf:type
skos:Concept n17:Vysledek
dcterms: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.
dcterms:title
Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data
skos:prefLabel
Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data Development of new acetylcholinesterase reactivators: molecular modeling versus in vitro data
skos:notation
RIV/60162694:G44__/10:00002240!RIV11-GA0-G44_____
n3:aktivita
n8:P
n3:aktivity
P(GP305/07/P162)
n3:cisloPeriodika
187
n3:dodaniDat
n6:2011
n3:domaciTvurceVysledku
n11:6306888
n3:druhVysledku
n5:J
n3:duvernostUdaju
n16:S
n3:entitaPredkladatele
n15:predkladatel
n3:idSjednocenehoVysledku
253977
n3:idVysledku
RIV/60162694:G44__/10:00002240
n3:jazykVysledku
n13:eng
n3:klicovaSlova
acetylcholinesterase; QM/MM; chemical mechanism of reactivation; neurotoxic agents; conformational-analysis; tabun; pralidoxime; docking; complex; oximes; agents; HI-6
n3:klicoveSlovo
n4:QM%2FMM n4:pralidoxime n4:chemical%20mechanism%20of%20reactivation n4:docking n4:HI-6 n4:neurotoxic%20agents n4:complex n4:oximes n4:acetylcholinesterase n4:conformational-analysis n4:tabun n4:agents
n3:kodStatuVydavatele
IE - Irsko
n3:kontrolniKodProRIV
[C670DCD26918]
n3:nazevZdroje
Chemico-Biological Interactions
n3:obor
n12:FP
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
6
n3:projekt
n14:GP305%2F07%2FP162
n3:rokUplatneniVysledku
n6:2010
n3:svazekPeriodika
2010
n3:tvurceVysledku
Renno, MN da Cunha, EFF França, TCC Guimarães, AP Ramalho, TC Kuča, Kamil
n3:wos
000281108600081
s:issn
0009-2797
s:numberOfPages
5
n18:organizacniJednotka
G44