Automatic computer simulations of ESR spectra

Rockenbauer, Antal; Korecz, L.

doi:10.1007/bf03163097

Cited by 365 publications

(380 citation statements)

References 10 publications

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“…The filtrate was concentrated under vacuum and the residue was purified by either precipitation or crystallization from a defined solvent. 69 (s, 3H, C(CH 3 ) 2 ), 1.64 (s, 3H, C(CH 3 ) 2 ), 1.22 (t, J = 7.0 Hz, 6H, 2 × OCH 2 CH 3 ); 13 C NMR (75 MHz, DMSO-d6) δ 144.9 (C-3 and C-4), 132.1 (d, J = 6.0 Hz, HC=NO), 123.2 (C-1), 122.6 (C-6), 116.1 (C-2), 115.7 (C-5), 72 N-(3,4,5-trihydroxybenzylidene)propan-2-amine oxide (3,4,5-OH-PPN; 4g). …”

Section: General Procedures For the Synthesis Of Ppns (4a−4r)mentioning

confidence: 99%

On the vasoprotective mechanisms underlying novel β-phosphorylated nitrones: Focus on free radical characterization, scavenging and NO-donation in a biological model of oxidative stress

Cassien

Petrocchi

Thétiot-Laurent

et al. 2016

European Journal of Medicinal Chemistry

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A series of new hybrid 2-(diethoxyphosphoryl)-N-(benzylidene)propan-2-amine oxide derivatives with different aromatic substitution (PPNs) were synthesized. These molecules were evaluated for their EPR spin trapping potential and NO donation properties in vitro, their cytotoxicity and on precontracted rat aortic rings. A subfamily of the new PPNs featured an antioxidant moiety occurring in natural phenolic acids. From the experimental screening of these hydroxyphenyl-and methoxyphenyl-substituted PPNs, biocompatible nitrones 4d, 4g−i deriving from caffeic, gallic, ferulic and sinapic acids, which combined improved EPR probing of ROS formation, vasorelaxant action and antioxidant potency, might be potential drug candidate alternatives to PBN and its analogues.

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Section: General Procedures For the Synthesis Of Ppns (4a−4r)mentioning

confidence: 99%

On the vasoprotective mechanisms underlying novel β-phosphorylated nitrones: Focus on free radical characterization, scavenging and NO-donation in a biological model of oxidative stress

Cassien

Petrocchi

Thétiot-Laurent

et al. 2016

European Journal of Medicinal Chemistry

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“…Potentials were referred to a saturated calomel electrode (SCE) using the ferrocene/ferrocenium couple ([Fe(η 5 -C 5 H 5 ) 2 ] 0/+ ; E 1/2 = 0.382 V) as the internal standard. Electron paramagnetic resonance (EPR) spectra were recorded with a Bruker ESP 300E X-band spectrometer either at 77 K or at room temperature, and the spin Hamiltonian parameters were obtained by simulation of the spectra with the computer program of Rockenbauer et al 19 The calibrant was 2,2-diphenyl-1-picrylhydrazyl (g: 2.0037).…”

Section: ■ Experimental Sectionmentioning

confidence: 99%

Versatile Reactivity and Theoretical Evaluation of Mono- and Dinuclear Oxidovanadium(V) Compounds of Aroylazines: Electrogeneration of Mixed-Valence Divanadium(IV,V) Complexes

et al. 2016

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ABSTRACT:The substituted hydrazones H 2 L 1−4 (L 1−4 = dibasic tridentate ONO 2− donor ligands) obtained by the condensation of 2-hydroxy-1-naphthaldehyde and 2-aminobenzoylhydrazine (H 2 hnal-abhz) (H 2 L 1 ) , 2-hydroxy-1-naphthaldehyde and 2-hydroxybenzoylhydrazine (H 2 hnal-hbhz) (H 2 L 2 ), 2-hydroxy-1-acetonaphthone and benzoylhydrazine (H 2 han-bhz) (H 2 L 3 ), or 2-hydroxy-1-acetonaphthone and 2-aminobenzoylhydrazine (H 2 hanabhz) (H 2 L 4 ) are prepared and characterized.

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“…4a). In order to compare the correlation time of tumbling, we carried out computer simulation of the ESR spectra by extending our former automatic fitting program 24 10 the previous observation that the τ value of spin label immobilized on the hybrid nanoparticles was much longer than that of free forms due to the mobility decrease of the spin label. 25 It was also shown that the high-field peaks of the spin adduct of the PBN functionalized polymer (polyPBN) were considerably 15 broader than those of the corresponding monomer due to the restricted motion of the nitroxide moiety in the polymer.…”

Section: Spin Trapping Of Hydroxyl Radical By Au@empo and Stability Omentioning

confidence: 99%

Highly sensitive free radical detection by nitrone-functionalized gold nanoparticles

Huang

Zhuang

et al. 2014

Nanoscale

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COVER ARTICLEThe detection of free radicals and related species has attracted signifcant attention in recent years because of their critical roles in physiological and pathological process. Among the methods for the detection of free radicals, electron spin resonance (ESR) coupled with the use of the spin trapping technique has been an effective approach for characterization and quantification of these species due to their high specificity. 10However, its application in biological systems, especially in in vivo systems, has been greatly limited partially due to the low reaction rate between the currently available spin traps with biological radicals.To overcome this drawback, we herein report the first example of nitrone functionalized gold nanoparticles (Au@EMPO) as highly efficient spin trap in which the thiolated EMPO (2-(ethoxycarbonyl)-2-methyl-3, 4-dihydro-2H-pyrrole 1-oxide) derivative was self-assemblied on gold

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Automatic computer simulations of ESR spectra

Cited by 365 publications

References 10 publications

On the vasoprotective mechanisms underlying novel β-phosphorylated nitrones: Focus on free radical characterization, scavenging and NO-donation in a biological model of oxidative stress

On the vasoprotective mechanisms underlying novel β-phosphorylated nitrones: Focus on free radical characterization, scavenging and NO-donation in a biological model of oxidative stress

Versatile Reactivity and Theoretical Evaluation of Mono- and Dinuclear Oxidovanadium(V) Compounds of Aroylazines: Electrogeneration of Mixed-Valence Divanadium(IV,V) Complexes

Highly sensitive free radical detection by nitrone-functionalized gold nanoparticles

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