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Journals / Türk Doğa ve Fen Dergisi / 2023 / Cilt: 12 Sayı: 4

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

Ketoprofen Molekülünün Olası Radikallerine ait Elektron Spin Rezonans Spektrum Simülasyonları

Halil Uğur Taşdemir(NECMETTIN ERBAKAN UNIVERSITY, AHMET KELEŞOĞLU FACULTY OF EDUCATION)0000-0002-6205-0092
Ercan Türkkan(NECMETTIN ERBAKAN UNIVERSITY, AHMET KELEŞOĞLU FACULTY OF EDUCATION)0000-0003-4365-5544
Pages
75–80
Publication Date
2023-12-28
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AI Summary & Key Takeaways

AI Insight
⚡ TL;DR(Too Long; Didn't Read)

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.

📌 3 Key Takeaways

🎯
Objective & Hypothesis: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.
📊
Key Findings & Data:First of all, conformational space scanning in the Ketoprofen molecule was performed by the Molecular Mechanical Force Field method.
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Conclusion & Impact: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.
🔬Design:Modeling & Simulation
📍Scope:Comprehensive Sample
⚙️Variables:Elektron Spin Rezoanans · Yoğunluk Fonksiyonelleri Teorisi · Ketoprofen

Abstract

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.

Özet

Bu çalışmada Ketoprofen molekülünün moleküler yapısı Yoğunluk Fonksiyonelleri Teorisi metodu ve Moleküler Mekanik Kuvvet Alanları yöntemi kullanılarak açığa çıkarılmıştır. Öncelikle Ketoprofen molekülünün konformasyonel uzay taraması Moleküler Mekanik Kuvvet Alanları metodu kullanılarak gerçekleştirilmiştir. Ketoprofen molekülünün en kararlı yapısı Yoğunluk Fonksiyonelleri Teorisi metodu yardımıyla bulunmuştur. Ketoprofen molekülünün geometri parametreleri ve Nükleer Manyetik Rezonans parametreleri, Yoğunluk Fonksiyonel Teorisi yöntemi yardımıyla hesaplanmıştır. Olası radikaller, ketoprofen molekülünün en kararlı yapısı kullanılarak modellenmiştir. Bu olası radikallerin Elektron Spin Rezonans parametreleri Yoğunluk Fonksiyonları Teorisi yöntemi ile hesaplanmıştır. Hesaplanan Elektron Spin Rezonans parametreleri JEOL IsoSimu/Fa Versiyon 2.2.0 simülasyon programında kullanılmış ve olası radikallerin teorik Elektron Spin Rezonans spektrumları elde edilmiştir.

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Cite This Article

Taşdemir, H. U., Türkkan, E. (2023). Electron Spin Resonance Spectrum Simulations of Possible Radicals of the Ketoprofen Molecule. Türk Doğa ve Fen Dergisi, Cilt: 12 Sayı: 4, 75–80. https://doi.org/10.46810/tdfd.1251442

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