İlaç Sanayisinde Kullanılan Bazı Organik Maddelerin Işınlanmasıyla Oluşan Hasar Merkezlerinin Epr Tekniği Ve Ab-ınıtıo Yöntemiyle İncelenmesi
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Dosyalar
Tarih
2023
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Selçuk Üniversitesi Fen Bilimleri Enstitüsü
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Bu çalışmada, ilaç etken maddelerinden Flutamide, Salicylamide, Sülfathiazole, Chlorothiazide
ve Benzocaine, Yoğunluk Fonksiyonelleri Teorisi (DFT) ile moleküler yapı tayinleri yapılmış ve Elektron
Paramanyetik Rezonans (EPR) tekniğiyle ışınlamayla bu maddelerde oluşmuş radikallerin manyetik
özellikleri incelenmiştir. Bu maddelerin kararlı yapıları belirlenirken Spartan programında Moleküler
Mekanik Metot ile Moleküler Mekanik Kuvvet Alan (Molecular Mechanics Force Field-MMFF)
yöntemleri kullanılmıştır. Konformasyonlar vektör uzayına göre elenerek kalan konformasyonların
enerjileri ve geometrik parametreleri Gaussian 03 paket programı kullanılarak, Yoğunluk Fonksiyonelleri
yöntemi ile B3LYP/6/-311++G(d,p) baz setiyle hesaplanmıştır. Enerji seviyelerine göre en kararlı
konformasyon tespit edilmiştir. Işınlanma sonrası numunelerin yapılarında oluşması beklenen radikaller
kararlı konformasyonlarına göre modellenmiş ve bu modellenen radikaller Yoğunluk Fonksiyonelleri
Teorisi (DFT) yöntemiyle optimizasyon hesaplamaları yapılmıştır. Teorik EPR parametreleri B3LYP
metodu ve TZVP baz setleri kullanılarak hesaplanmıştır. Bu ilaç etken maddeleri
60Co gama kaynağı
kullanılarak 25 kGy dozda ve oda sıcaklığında ışınlanmıştır. Sülfathiazole tek kristal formu ve diğer
maddelerin toz formları için, farklı sıcaklık ve mikrodalga güçlerinde EPR spektrumları alınmıştır.
Spektrumlardan elde edilen deneysel EPR parametreleri ile Teorik olarak modellenen radikallerin EPR
parametreleri birlikte yorumlanarak radikal tespiti yapılmıştır.
In this study, the molecular structure determinations of Flutamide, Salicylamide, Sulfathiazole, Chlorothiazide and Benzocaine, which are drug active ingredients, were determined by Density Functional Theory (DFT) and magnetic properties of the radicals formed by irradiation of these samples were investigated by Electron Paramagnetic Resonance (EPR) technique. When the stable structures of these materials, Molecular Mechanical Method and the Molecular Mechanical Force Field (MMFF) methods were used in the Spartan program. By eliminating the conformations according to the vector space, the energies and geometric parameters of the remaining conformations were calculated using the Gaussian 03 package program, the Density Functional method, and the basis set B3LYP/6/-311++G(d,p). The most stable conformation was determined according to the energy levels. The radicals expected to form in the samples after irradiation were modeled according to their stable conformations, and these modeled radicals were optimized using the Density Functional Theory (DFT) method. Theoretical EPR parameters were calculated using B3LYP method and TZVP base sets. These active ingredients were irradiated at a dose of 25 kGy at room temperature using a 60Co gamma source. EPR spectra were taken for sulfathiazole single crystal form and powder forms of other substances at different temperatures and microwave powers. Experimental EPR parameters obtained from the spectra and the Theoretically modeled radicals were interpreted together, and radical was identified.
In this study, the molecular structure determinations of Flutamide, Salicylamide, Sulfathiazole, Chlorothiazide and Benzocaine, which are drug active ingredients, were determined by Density Functional Theory (DFT) and magnetic properties of the radicals formed by irradiation of these samples were investigated by Electron Paramagnetic Resonance (EPR) technique. When the stable structures of these materials, Molecular Mechanical Method and the Molecular Mechanical Force Field (MMFF) methods were used in the Spartan program. By eliminating the conformations according to the vector space, the energies and geometric parameters of the remaining conformations were calculated using the Gaussian 03 package program, the Density Functional method, and the basis set B3LYP/6/-311++G(d,p). The most stable conformation was determined according to the energy levels. The radicals expected to form in the samples after irradiation were modeled according to their stable conformations, and these modeled radicals were optimized using the Density Functional Theory (DFT) method. Theoretical EPR parameters were calculated using B3LYP method and TZVP base sets. These active ingredients were irradiated at a dose of 25 kGy at room temperature using a 60Co gamma source. EPR spectra were taken for sulfathiazole single crystal form and powder forms of other substances at different temperatures and microwave powers. Experimental EPR parameters obtained from the spectra and the Theoretically modeled radicals were interpreted together, and radical was identified.
Açıklama
Anahtar Kelimeler
Elektron Paramanyetik Rezonans (EPR), Ab-initio Hesaplamalar, Matematiksel Fizik, Yoğunluk Fonksiyonel Teorisi (DFT), İlaç, Kristallendirme, Electron Paramagnetic Resonance (EPR), Ab-initio Calculations, Mathematical Physics, Density Functional Theory (DFT), Medicine, Crystallization
Kaynak
WoS Q Değeri
Scopus Q Değeri
Cilt
Sayı
Künye
Ateş, L., (2023). İlaç Sanayisinde Kullanılan Bazı Organik Maddelerin Işınlanmasıyla Oluşan Hasar Merkezlerinin Epr Tekniği Ve Ab-ınıtıo Yöntemiyle İncelenmesi. (Doktora Tezi). Selçuk Üniversitesi, Fen Bilimleri Enstitüsü, Konya.
