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Statements

Subject Item
n2:RIV%2F61989592%3A15310%2F13%3A33148490%21RIV14-MSM-15310___
rdf:type
n8:Vysledek skos:Concept
dcterms:description
This work rationalizes the glucuronidation process (one of the reactions of the phase II metabolism) for drugs having a carboxylic acid moiety. At this stage, acylglucuronides (AG) metabolites are produced, that have largely been reported in the literature for various drugs (e.g., mycophenolic acid (MPA), diclofenac, ibuprofen, phenylacetic acids). The competition between migration and hydrolysis is rationalized by adequate quantum calculations, combing MP2 and density functional theory (DFT) methods. At the molecular scale, the former process is a real rotation of the drug around the glucuconic acid. This chemical-engine provides four different metabolites with various toxicities. Migration definitely appears feasible under alkaline conditions, making proton release from the OH groups. The latter reaction (hydrolysis) releases the free drug, so the competition is of crucial importance to tackle drug action and elimination. From the theoretical data, both migration and hydrolysis appear kinetically and thermodynamically favored, respectively. This work rationalizes the glucuronidation process (one of the reactions of the phase II metabolism) for drugs having a carboxylic acid moiety. At this stage, acylglucuronides (AG) metabolites are produced, that have largely been reported in the literature for various drugs (e.g., mycophenolic acid (MPA), diclofenac, ibuprofen, phenylacetic acids). The competition between migration and hydrolysis is rationalized by adequate quantum calculations, combing MP2 and density functional theory (DFT) methods. At the molecular scale, the former process is a real rotation of the drug around the glucuconic acid. This chemical-engine provides four different metabolites with various toxicities. Migration definitely appears feasible under alkaline conditions, making proton release from the OH groups. The latter reaction (hydrolysis) releases the free drug, so the competition is of crucial importance to tackle drug action and elimination. From the theoretical data, both migration and hydrolysis appear kinetically and thermodynamically favored, respectively.
dcterms:title
Acylglucuronide in alkaline conditions: migration vs. hydrolysis Acylglucuronide in alkaline conditions: migration vs. hydrolysis
skos:prefLabel
Acylglucuronide in alkaline conditions: migration vs. hydrolysis Acylglucuronide in alkaline conditions: migration vs. hydrolysis
skos:notation
RIV/61989592:15310/13:33148490!RIV14-MSM-15310___
n8:predkladatel
n9:orjk%3A15310
n3:aktivita
n14:P
n3:aktivity
P(ED2.1.00/03.0058)
n3:cisloPeriodika
6
n3:dodaniDat
n7:2014
n3:domaciTvurceVysledku
Trouillas, Patrick
n3:druhVysledku
n17:J
n3:duvernostUdaju
n18:S
n3:entitaPredkladatele
n19:predkladatel
n3:idSjednocenehoVysledku
59440
n3:idVysledku
RIV/61989592:15310/13:33148490
n3:jazykVysledku
n6:eng
n3:klicovaSlova
Thermodynamics; Migration; Kinetics; DFT; Alkaline hydrolysis; Acylglucuronides
n3:klicoveSlovo
n4:Thermodynamics n4:Migration n4:Alkaline%20hydrolysis n4:Kinetics n4:Acylglucuronides n4:DFT
n3:kodStatuVydavatele
US - Spojené státy americké
n3:kontrolniKodProRIV
[84A6D5D699F2]
n3:nazevZdroje
Journal of Molecular Modeling
n3:obor
n16:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
6
n3:projekt
n10:ED2.1.00%2F03.0058
n3:rokUplatneniVysledku
n7:2013
n3:svazekPeriodika
19
n3:tvurceVysledku
Marquet, Pierre Di Meo, Florent Duroux, Jean-Luc Steel, Michele Nicolas, Picard Trouillas, Patrick
n3:wos
000319362500027
s:issn
1610-2940
s:numberOfPages
10
n12:doi
10.1007/s00894-013-1790-3
n5:organizacniJednotka
15310