Paramagnetic characterization and dosimetric properties of Airfix drug and its ingredients (Montelukast sodium, Sorbitol): An EPR and DFT study

Ece, Emel; Tasdemir, Halil Ugur; Bıyık, Recep; Özmen, Ayhan; Sayin, Ulku

doi:10.1016/j.radphyschem.2022.110082

Cited by 10 publications

(4 citation statements)

References 47 publications

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“…Recently, several materials have been tested for radiation dosimetry using both experimental EPR and UV-Vis and theoretical density functional theory (DFT) methods. [85][86][87] DFT calculations were mainly performed to optimize the structures of the tested materials and can support a further understanding of the characteristic features of radicals induced by irradiation. However, there are no reports for direct DFT calculations of the ETFE films in the literature.…”

Section: Uv-vis Resultsmentioning

confidence: 99%

“…This can be considered for dosimetry application, similar to the suggestion of the FTIR results. Recently, several materials have been tested for radiation dosimetry using both experimental EPR and UV–Vis and theoretical density functional theory (DFT) methods 85–87 . DFT calculations were mainly performed to optimize the structures of the tested materials and can support a further understanding of the characteristic features of radicals induced by irradiation.…”

Section: Resultsmentioning

confidence: 99%

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Electron and gamma irradiation‐induced effects in poly(ethylene‐co‐tetrafluoroethylene) films

Hao

Hieu

Luân³

et al. 2022

J of Applied Polymer Sci

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The effect of high-energy radiation in poly(ethylene-co-tetrafluoroethylene) (ETFE) films has been extensively investigated. However, the microstructure and molecular changes of the film under different irradiation conditions are less wellunderstood. In this study, microstructure and molecular changes in ETFE films induced by gamma and electron irradiation with doses of 0-800 kGy are investigated using FTIR, UV-Vis, XRD, contact angle, SEM, and AFM measurements. The irradiated ETFE films show a linear dose-response relation in the dose range of 50-400 kGy. In particular, in the low doses of 50-150 kGy, the crystallization in the irradiated amorphous regions and the partial degradation of inherent crystalline layers are observed. In the irradiation doses higher than 150 kGy, the degradation of newly generated crystalline areas and the recrystallization of disordering regions take place. Moreover, the microstructure alterations occur within the bulk and at the surface of the irradiated films. The 2-year shelf-aged films exhibit the partial preservation of chemical structures with the low oxidation effects, plus the features of linear dose-response with doses of 50-400 kGy. The obtained results provide a further understanding of radiation-induced effects in the ETFE films, which is the basic to extend their applications, especially in radiation resistance and dosimetry.

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Section: Uv-vis Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Electron and gamma irradiation‐induced effects in poly(ethylene‐co‐tetrafluoroethylene) films

Hao

Hieu

Luân³

et al. 2022

J of Applied Polymer Sci

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“…As a result of drug interaction with radiation, radicals may form in the drug [15,16]. Electron Spin Resonance (ESR) technique is one of the commonly used methods to detect the radical formed in the drug [17,18]. ESR technique can detect even a very small amount of paramagnetic center, namely radical, in the sample [19][20][21].…”

Section: Introductionmentioning

confidence: 99%

Electron Spin Resonance Spectrum Simulations of Possible Radicals of the Ketoprofen Molecule

TAŞDEMİR,

TÜRKKAN

2023

Türk Doğa Ve Fen Dergisi

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In this study, the molecular structure of Ketoprofen molecule, which is the drug active ingredient , was revealed by using the Density Functional Theory method and the Molecular Mechanical Force Field method. First of all, conformational space scanning in the Ketoprofen molecule was performed by the Molecular Mechanical Force Field method. The most stable structure of the ketoprofen molecule was found with the help of the Density Functional Theory method. The geometry parameters of the ketoprofen molecule and the Nuclear Magnetic Resonance parameters were calculated with the help of the Density Functional Theory method. Possible radicals were modeled using the most stable structure of the ketoprofen molecule. Electron Spin Resonance parameters of these possible radicals were calculated with the Density Functions Theory method. The calculated Electron Spin Resonance parameters were used in the JEOL IsoSimu/Fa Version 2.2.0 simulation program and theoretical Electron Spin Resonance spectra of possible radicals were obtained.

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“…In the study in which the EPR characterization of the Airfix drug was performed, it was determined that alkyl-type radical was formed as a result of irradiation (Ece et al, 2022). In the study, in which some drugs used in neurological and high blood pressure diseases were examined using EPR spectrometry after irradiation with gamma, g values of radicals and hyperfine structure constants of free electrons were determined by using simulation spectra (Köseoğlu et al, 2003).…”

Section: Introductionmentioning

confidence: 99%

Gama ile Işınlanmış Klorpropamid ve Prokainamid Hidroklorür İlaç Hammaddelerinde Oluşan Serbest Radikallerin EPR Spektroskopisi ile Tanımlanması

SÜTÇÜ,

OSMANOĞLU

2023

Iğdır Üniversitesi Fen Bilimleri Enstitüsü Dergisi

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In this study, it was aimed to determine the structural properties of free radicals formed by gamma irradiation in chlorpropamide and procainamide hydrochloride drug raw materials, which are widely used in medicine, by using electron paramagnetic resonance spectroscopy. As a result of gamma irradiation, it was determined that two different radicals were formed in both chlorpropamide and procainamide hydrochloride samples. It was suggested that –NĊH-, -NCH2ĊH2- and –NĊH-, -NĊHCH2- radicals were formed in chlorpropamide and procainamide hydrochloride samples, respectively. The simulated spectra closest to the experimental spectra recorded at room temperature of the samples studied in powder form were obtained using simulation software. The contributions of the proposed radicals to the experimental spectra were calculated. The g values of the obtained radicals and the hyperfine structure constants of the unpaired electrons were calculated.

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Paramagnetic characterization and dosimetric properties of Airfix drug and its ingredients (Montelukast sodium, Sorbitol): An EPR and DFT study

Cited by 10 publications

References 47 publications

Electron and gamma irradiation‐induced effects in poly(ethylene‐co‐tetrafluoroethylene) films

Electron and gamma irradiation‐induced effects in poly(ethylene‐co‐tetrafluoroethylene) films

Electron Spin Resonance Spectrum Simulations of Possible Radicals of the Ketoprofen Molecule

Gama ile Işınlanmış Klorpropamid ve Prokainamid Hidroklorür İlaç Hammaddelerinde Oluşan Serbest Radikallerin EPR Spektroskopisi ile Tanımlanması

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