About: Antioxidant properties of phenolic Schiff bases: structure-activity relationship and mechanism of action

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rdf:type	skos:Concept http://linked.opendata.cz/ontology/domain/vavai/Vysledek
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. (en)
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 (en)
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 (en)
skos:notation	RIV/61989592:15310/13:33148402!RIV14-MSM-15310___
http://linked.open...avai/riv/aktivita	P
http://linked.open...avai/riv/aktivity	P(ED2.1.00/03.0058)
http://linked.open...iv/cisloPeriodika	11
http://linked.open...vai/riv/dodaniDat	2014
http://linked.open...aciTvurceVysledku	Trouillas, Patrick
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	Univerzita Palackého v Olomouci / Přírodovědecká fakulta
http://linked.open...dnocenehoVysledku	61455
http://linked.open...ai/riv/idVysledku	RIV/61989592:15310/13:33148402
http://linked.open...riv/jazykVysledku	eng - angličtina
http://linked.open.../riv/klicovaSlova	Structure-activity relationship; BDE; Free radical scavenging; Kinetics; DFT; Antioxidant; Schiff bases (en)
http://linked.open.../riv/klicoveSlovo	BDE Free radical scavenging Antioxidant Structure-activity relationship DFT Schiff bases Kinetics
http://linked.open...odStatuVydavatele	NL - Nizozemsko
http://linked.open...ontrolniKodProRIV	[357CB555E2BD]
http://linked.open...i/riv/nazevZdroje	Journal of Computer-Aided Molecular Design
http://linked.open...in/vavai/riv/obor	CF
http://linked.open...ichTvurcuVysledku	1 (xsd:int)
http://linked.open...cetTvurcuVysledku	11 (xsd:int)
http://linked.open...vavai/riv/projekt	Regional Centre of Advanced Technologies and Materials
http://linked.open...UplatneniVysledku	2013
http://linked.open...v/svazekPeriodika	27
http://linked.open...iv/tvurceVysledku	Trouillas, Patrick Di Meo, Florent Adam, Aishah Anouar, El Hassane Baharudin, Mohd Syukri Bayach, Imene Hasan, Mizaton Hazizul Ismail, Nor Hadiani Raweh, Salwa Taha, Muhammad Weber, Jean-Frederic F.
http://linked.open...ain/vavai/riv/wos	000328207000003
issn	0920-654X
number of pages	14 (xsd:int)
http://bibframe.org/vocab/doi	10.1007/s10822-013-9692-0
http://localhost/t...ganizacniJednotka	15310

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