Determination of thermodynamic parameters for free radicals by ESR-spectroscopy in biologic and model systems  Page description

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Details of project

  
Identifier
46953
Type K
Principal investigator Rockenbauer, Antal
Title in Hungarian Szabad gyökök termodinamikai paramétereinek meghatározása ESR-spektroszkópiával biológiai és modell rendszerekben
Title in English Determination of thermodynamic parameters for free radicals by ESR-spectroscopy in biologic and model systems
Panel Chemistry 1
Department or equivalent Institute of Materials and Environmental Chemistry (Research Center of Natural Sciences)
Participants Korecz, László
May, Nóra Veronika
Starting date 2004-01-01
Closing date 2008-12-31
Funding (in million HUF) 6.883
FTE (full time equivalent) 0.00
state closed project





 

Final report

  
Results in Hungarian
A projekt tárgya új ESR szimulációs eljárás kidolgozása és alkalmazása szabad gyökök termodinamikai tulajdonságainak meghatározása céljából. Kifejlesztettünk egy felület szimulációs eljárást, melyben a felületet az ESR spektrumsorozat alkotja a hőmérséklet, mint második dimenzió függvényében. A spektroszkópiai és a termodinamikai paraméterek egyidejű optimalizálása az információ integrálása révén lehetővé teszi összetett spektrumrendszerek egyértelmű felbontását. A módszert alkalmaztuk reaktív oxigén speciesek dinamikai tulajdonságainak vizsgálatára biológiai közegben. Szabad gyökös reakciókat generáló fém-komplexek termodinamikai tulajdonságait is vizsgáltuk az új technika segítségével. A módszert 13 hazai és külföldi kutatócsoport is felhasználta, és az eredményekből 27 tudományos publikáció készült.
Results in English
The project aimed to develop and apply new computer simulation method for the evaluation of ESR spectra in order to investigate the thermodynamic properties of free radicals. We developed a new surface simulation technique, where the surface was constructed from a series of ESR spectra recorded as a function of temperature, which is considered as a second dimension. The simultaneous optimization of spectroscopic and thermodynamic parameters allows obtaining a unique decomposition of highly complex spectra by integrating the available information. The method was applied to study the dynamic properties of reactive oxygen species in biologic media. Transition metal complexes initiating free radical processes were also studied by the new technique. 13 Hungarian and foreign research groups were involved in the utilization of method, which resulted in 27 communications.
Full text http://real.mtak.hu/1642/
Decision
Yes





 

List of publications

  
Ghattas W, Gaudin C, Giorgi M, Rockenbauer A, Simaan AJ, Réglier M: ACC-Oxidase like activity of a copper (II)-ACC complex in the presence of hydrogen peroxide., Chemical Communications 1027-1029 (2006), 2006
Villamena FA, Rockenbauer A, Gallucci J, Velayutham M, Hadad CM, Zweier JL: Spin Trapping by 5-Carbamoyl-5-methyl-1-pyrroline N-Oxide (AMPO): Theoretical and Experimental Studies, J Organic Chemistry, 69, 7994-8004, 2004
Árkosi Zs, Paksi Z, Korecz L, Gajda T, Henry B, Rockenbauer A: Reinvestigation of the copper(II)-carcinine equilibrium system: ''two-dimensional'' EPR simulation and NMR rel studies for determining the formation ..., J Inorganic Biochemistry, 98, 1995-2005, 2004
Simon F, Fülöp F, Rockenbauer A,.Korecz L, Kuzmany H: Highly 13C isotope enriched azafullerene, C59N, for nuclear spin labelling, Chem. Phys. Lett. 404, 85-89, 2005
Hardy M, Chalier F, Finet JP, Rockenbauer A, Tordo P: Diastereoselective Synthesis and ESR Study of 4-Phenyl-DEPMPO Spin Traps, J. Org. Chemistry, 70, 2135-2142, 2005
Fainerman-Melnikova M, Szabó-Plánka T, Rockenbauer A, Codd R: Coordination modes between copper(II) and N-acetylneuraminic (sialic) acid from 2D-simulation, Inorg. Chem. 44, 2531-2543, 2005
Jancsó A, Paksi Z, Mikkola S, Rockenbauer A, Gajda T: Iron(III)- and copper(II) complexes of an asymmetric, pentadentate salen-like ligand bearing a pendant carboxylate group, J Inorg Biochem, 99, 1480-1489, 2005
Szilágyi I, Labádi I, Hernadi K, Pálinkó I, Nagy NV, Korecz L, Rockenbauer A, Kele Z, Kiss T: Speciation study of an imidazolate-bridged Copper(II)-Zinc(II) complex in aqueous solution, J. Inorg. Biochemistry 99, 1619-1629, 2005
Jancsó A, Paksi Z, Jakab N, Gyurcsik B, Rockenbauer A, Gajda T: Solution chemical properties and catecholate-like activity of the copper(II)-Ac-His-His-Gly-OH system, a relevant functional model for copper containing oxidases, Dalton Transactions, 3187-3194, 2005
Nagy NV, Szabó-Plánka T, Tircsó Gy, Király R, Árkosi Zs, Rockenbauer A, Brücher E: Copper(II) complexes of some N-substituted bis(aminomethyl)phosphinate ligands. An integrated EPR study of microspeciation and coordination modes by the two-dimensional ..., J. Inorganic Biochem., 98, 1655-1666 (2004), 2004
Bardelang D, Rockenbauer A, Karoui H, Finet JP, Biskupska I, Banaszak K, Tordo P: Inclusion complexes of EMPO derivatives with 2,6-di-O-methyl beta-cyclodextrin, synthesis, NMR and EPR investigations for enhanced superoxide detection, Organic & Biomolecular Chemistry, 4, 2874-2882 (2006), 2006
Simon F, Kuzmany H, Náfrádi B, Fehér T, Forró L, Fülöp F, Jánossy A, Korecz L, Rockenbauer A, Hauke F, Hirsch A: Magnetic Fullerenes inside Single-Wall Carbon Nanotubes, Phys. Rev. Letters 97, 136801 (2006), 2006
Villamena FA, Locigno EJ, Rockenbauer A, Hadad CM, Zweier JL: Theoretical and Experimental Studies of the Spin Trapping of Inorganic Radicals by 5,5-Dimethyl-1-Pyrroline N-Oxide (DMPO). 1. Carbon Dioxide Radical Anion, J. Phys. Chem. A. 110, 13253-13258 (2006), 2006
Villamena FA, Locigno EJ, Rockenbauer A, Hadad CM, Zweier JL: Theoretical and Experimental Studies of the Spin Trapping of Inorganic Radicals by 5,5-Dimethyl-1-Pyrroline N-Oxide (DMPO). 2. Carbonate Radical Anion, J. Phys. Chem. A. 111, 384-391, 2007
Hardy M, Chalier F,Ouari O, Finet JP, Rockenbauer A, Kalyanaraman B, Tordo P: Mito-DEPMPO synthesized from a novel NH2-reactive DEPMPO spin trap: a new and Improved trap for the detection of superoxide, Chem. Commun. 1083-1085, 2007
Olive G, Rockenbauer A, Rozanska X, Jacques A, Peeters D, German A: Synthesis of New Tetraethyl(N-alkyl-1-aminoethan-1,1-diyl)bisphoshonates and ESR Analysis of Chemical Exchange of Derived Nitroxides of Acyclic Aminobisphoshonates, Phosphorus, Sulfur and Silicon, 182, 2359-2369, 2007
Szabó-Plánka T, Gyurcsik B, Nagy NV, Rockenbauer A, Sipos R, Sima J, Melnik M: Complexation of 5-flourosalicylc acid with copper(II): UV-vis spectroscopic, and electron spin resonance study by the two-dimensional simulation of spectra, J. Inorganic Biochemistry , 102, 101-109, 2008
Rockenbauer A, Nagy NV, Le Moigne F, Gigmes D, Tordo P: Thermodynamic analysis of the chemical exchange for beta-phosphorylated cyclic nitroxides by using two-dimensional (temperature versus magnetic field) simulation ..., J. Phys. Chem A, 110, 9542-9548 (2006), 2006
Rockenbauer A, Clement JL, Culcasi M, Mercier A,Tordo P, Pietri S: Combined ESR and Thermodynamic Studies of the Superoxide Adduct of 5-(diethoxyphosphoryl)-5-methyl-1-pyrrolidine N-oxide (DEPMPO): Hindered Rotation around the O-O Bond ..., J. Phys. Chem. A. 111, 4950-4957, 2007
Hardy M, Ouari O, Charles L, Finet JP, Monnier GIV, Rockenbauer A, Tordo P: Synthesis and Spin Trapping Behavior of 5-ChEPMPO, a Cholesteryl Ester Analogue of the Spin Trap DEPMPO, J. Org. Chemistry, 70, 10426-10433, 2005
Bardelang D, Rockenbauer A, Karoui H, Finet JP,Tordo P: Inclusion Complexes of PBN-Type Nitrone Spin Traps and Their Superoxide Spin Adducts with Cyclodextrin Derivatives ..., J Phys Chem B 109, 10521-10530, 2005
Clément JL, Ferré N, Siri D, Karoui H, Rockenbauer A, Tordo P: Assignment of the EPR Spectrum of 5,5-Dimethyl-1-pyrroline N-Oxide (DMPO) Superoxide Spin Adduct, J. Org. Chemistry, 70, 1198-1203, 2005
Bardelang D, Rockenbauer A, Jicsinszky L, Finet JP, Karoui H, Lambert S, Marque SRA, Tordo P: Nitroxide Bound Beta-Cyclodextrin: Is There an Inclusion Complex?, J. Org. Chemistry, 71, 7657-7667 (2006), 2006
Culcasi M, Muller A, Mercier A, Clément JL, Payer O, Rockenbauer A, Marchand V, Pietri S: Early specific free radical-related cytotoxicity of gas phase cigarette smoke and itsParadoxical temporary inhibition by tar. An EPR study, Chemico-Biological Interactions 164, 215-231 (2006), 2006
Culcasi M, Rockenbauer A, Mercier A, Clément JL, Pietri S: The line asymmetry of electron spin resonance spectra as a tool to determine the cis :trans ratio for spin-trapping adducts of chiral pyrrolines N-oxides: The mechanism ..., Free Radical Biology & Medicine 40, 1524-1538 (2006), 2006
Hardy, M., Rockenbauer, A., Vásquez-Vivar, J., Felix, C., Lopez, M.,Srinivasan, S.,Avadhani, N Tordo, P., Kalyanaraman, B.: Detection, characterization, and decay kinetics of ROS and thiyl adducts of mito-DEPMPO spin trap, Chemical Research in Toxicology, 20, 1053-1060, 2007
Han Y, Tuccio B, Lauricella R, Rockenbauer A, Zweier JL, Villamena FA: Synthesis and Spin-Trapping Properties of a New Spirolactonyl Nitrone, J. Organic Chemistry, 73, 2533-2541, 2008




 

Events of the project

  
2014-11-19 09:40:34
Kutatóhely váltás
A kutatás helye megváltozott. Korábbi kutatóhely: Molekuláris Farmakológiai Intézet (MTA Természettudományi Kutatóközpont), Új kutatóhely: Anyag- és Környezetkémiai Intézet (MTA Természettudományi Kutatóközpont).
2012-01-03 14:08:28
Kutatóhely váltás
A kutatás helye megváltozott. Korábbi kutatóhely: Szerkezeti Kémiai Intézet (MTA Természettudományi Kutatóközpont), Új kutatóhely: Molekuláris Farmakológiai Intézet (MTA Természettudományi Kutatóközpont).



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