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Statements

Subject Item
n2:RIV%2F61989592%3A15310%2F13%3A33148402%21RIV14-MSM-15310___
rdf:type
skos:Concept n11:Vysledek
dcterms:description
Phenolic Schiff bases are known for their diverse biological activities and ability to scavenge free radicals. To elucidate (1) the structure-antioxidant activity relationship of a series of thirty synthetic derivatives of 2-methoxybezohydrazide phenolic Schiff bases and (2) to determine the major mechanism involved in free radical scavenging, we used density functional theory calculations (B3P86/6-31+(d,p)) within polarizable continuum model. The results showed the importance of the bond dissociation enthalpies (BDEs) related to the first and second (BDEd) hydrogen atom transfer (intrinsic parameters) for rationalizing the antioxidant activity. In addition to the number of OH groups, the presence of a bromine substituent plays an interesting role in modulating the antioxidant activity. Theoretical thermodynamic and kinetic studies demonstrated that the free radical scavenging by these Schiff bases mainly proceeds through proton-coupled electron transfer rather than sequential proton loss electron transfer, the latter mechanism being only feasible at relatively high pH. Phenolic Schiff bases are known for their diverse biological activities and ability to scavenge free radicals. To elucidate (1) the structure-antioxidant activity relationship of a series of thirty synthetic derivatives of 2-methoxybezohydrazide phenolic Schiff bases and (2) to determine the major mechanism involved in free radical scavenging, we used density functional theory calculations (B3P86/6-31+(d,p)) within polarizable continuum model. The results showed the importance of the bond dissociation enthalpies (BDEs) related to the first and second (BDEd) hydrogen atom transfer (intrinsic parameters) for rationalizing the antioxidant activity. In addition to the number of OH groups, the presence of a bromine substituent plays an interesting role in modulating the antioxidant activity. Theoretical thermodynamic and kinetic studies demonstrated that the free radical scavenging by these Schiff bases mainly proceeds through proton-coupled electron transfer rather than sequential proton loss electron transfer, the latter mechanism being only feasible at relatively high pH.
dcterms:title
Antioxidant properties of phenolic Schiff bases: structure-activity relationship and mechanism of action Antioxidant properties of phenolic Schiff bases: structure-activity relationship and mechanism of action
skos:prefLabel
Antioxidant properties of phenolic Schiff bases: structure-activity relationship and mechanism of action Antioxidant properties of phenolic Schiff bases: structure-activity relationship and mechanism of action
skos:notation
RIV/61989592:15310/13:33148402!RIV14-MSM-15310___
n11:predkladatel
n12:orjk%3A15310
n3:aktivita
n17:P
n3:aktivity
P(ED2.1.00/03.0058)
n3:cisloPeriodika
11
n3:dodaniDat
n10:2014
n3:domaciTvurceVysledku
Trouillas, Patrick
n3:druhVysledku
n18:J
n3:duvernostUdaju
n19:S
n3:entitaPredkladatele
n4:predkladatel
n3:idSjednocenehoVysledku
61455
n3:idVysledku
RIV/61989592:15310/13:33148402
n3:jazykVysledku
n14:eng
n3:klicovaSlova
Structure-activity relationship; BDE; Free radical scavenging; Kinetics; DFT; Antioxidant; Schiff bases
n3:klicoveSlovo
n6:Structure-activity%20relationship n6:DFT n6:Schiff%20bases n6:BDE n6:Antioxidant n6:Free%20radical%20scavenging n6:Kinetics
n3:kodStatuVydavatele
NL - Nizozemsko
n3:kontrolniKodProRIV
[357CB555E2BD]
n3:nazevZdroje
Journal of Computer-Aided Molecular Design
n3:obor
n13:CF
n3:pocetDomacichTvurcuVysledku
1
n3:pocetTvurcuVysledku
11
n3:projekt
n8:ED2.1.00%2F03.0058
n3:rokUplatneniVysledku
n10:2013
n3:svazekPeriodika
27
n3:tvurceVysledku
Hasan, Mizaton Hazizul Baharudin, Mohd Syukri Ismail, Nor Hadiani Adam, Aishah Weber, Jean-Frederic F. Anouar, El Hassane Raweh, Salwa Taha, Muhammad Trouillas, Patrick Di Meo, Florent Bayach, Imene
n3:wos
000328207000003
s:issn
0920-654X
s:numberOfPages
14
n16:doi
10.1007/s10822-013-9692-0
n15:organizacniJednotka
15310