Browsing by Author "Fatma KANDEMİRLİ"

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Diatrizoat, Ioxaglate Kontrast Bileşiklerinin Moleküler Yapıları ve Elektronik Özellikleri
(2020-12-01) Fatma KANDEMİRLİ; Sedat Giray KANDEMİRLİ; Fatma ALDİBASHİ
3.5 tri-iyodobenzen, diatrizoat, ioksaglat kontrast maddesinin optimizasyonu, gaz fazında ve çözelti fazlarında bileşiklerin enerjik davranışını ve dipol momentini hesaplamak için yapılmıştır. Farklı yörünge geçişleri için toplam enerji, enerji açığıHOMO ve LUMO oritalleri arasındai eneri aralığı, kimyasal sertlik, yumuşaklık, elektrofiliklik indeksi ve dipol momenti B3LYP / cep-4g, B3LYP / cep- B3LYP / 31g,B3LYP / cep- B3LYP / 121g ve B3LYP / lanl2dz seviyeleri ile hesaplandı. Çalışılan bileşilerin HOMO ve LOMO arasındaki enerji boşluklarının değerleri triiyodobenzenhalkasına bağlı sustituentlerden etkilenmektedir. Bu değişim enerji aralığına bağlı olarak hesaplanan diğer değerlerinde değişime neden olmuştur. İkinci mertebedenbir pertürbasyon işleminden, etkileşim enerjisinin substitüsyona göre değiştiği bulunmuştur. DTZ bileşiğinin IR teorik spectrum değerlerinin deney sonuçları ilemükemmel bir uyum içinde olduğu gösterilmiştir
MRI Kontrast Maddelerinin Gelişimi için Kuantum Kimyasal ve QSAR Çalışmaları
(2019-04-01) Hakan Sezgin SAYINER; Murat SARAÇOĞLU; Sedat Giray KANDEMİRLİ; Murat Alper BAŞARAN; Fatma KANDEMİRLİ
Bileşiklerin stabilitesini belirlemek için poliamino-polikarboksilik ligandları çalıştık. Bileşikler, Gaussian Program kullanılarak B3LYP / 6-311G(d,p) ve B3LYP / 6-311 ++ G(d,p) teorisi ile hesaplanmıştır. Tüm istatistiksel analizler sırasıyla; Mat Lab 7.9 ve SPSS 20.0 adı verilen iki farklı yazılım kullanılarak gerçekleştirilmiştir. Gd (III) komplekslerinin kararlılık sabitlerinin tahmini için 37 poliaminopolikarboksilik ligandlarının için EHOMO, ELUMO, EHOMO ve ELUMO arasındaki enerji farkı (E), iyonlaşma enerjisi (IE), mutlak elektronegatiflik (χ), mutlak sertlik (η), yumuşaklık (σ) gibi elektronik ve moleküler özellikler nötr moleküller için gaz fazı için DFT/B3LYP/6-311G(d,p) ve 6-311++ G(2d,2p) yöntemleri ile hesaplanmıştır.
Solvent Effects on the Contrast Agent Iomeprol with DensityFunctional Theory
(2020-11-01) Fatma GENÇ; Fatma KANDEMİRLİ; Sedat Giray KANDEMİRLİ; Meryem EVECEN
Contrast compounds, also called contrast agents or contrast media are substances that temporarily change the way X-rays or otherimaging tools interact with the body. Iomeprol is a nonionic monomeric iodinated contrast medium. Optimized geometries ofIomeprol, HOMO-LUMO energy, energy gap, global chemical indices, total energy, nonlinear optical and Natural Bond Orbital(NBO) analysis in the gas phase and in solvents (chloroform, acetic acid, ethanol, DMF, DMSO and water) were obtained based onDensity Functional Theory with B3LYP/lanl2dz basis set. The results revealed that the solvents have an effect on the optimized andsome chemical parameters (hardness, electronegativity, electrophilicity index, nucleofugality,..). It was observed EHOMO valuesbecome more negative and ELUMO values become more positive due to the increase dielectrical constant of the solvent. It wasobserved that Iomeprol had a highest stability, harder and less reactive in the water phase. In the NBO analysis, interaction betweendonor and acceptor electrons was effected with the dielectric constant of the solvent.
The investigation of the effect of freezing pretreatment on properties of black garlic produced from Kastamonu garlic
(2020-10-01) Bahar NAZLI; Fatma KANDEMİRLİ; Nesrin İÇLİ; Temel Kan BAKIR; Serap AYDIN
Black garlic is obtained by fermentation of fresh garlic in condition under controlled high humidityand temperature.The aim of this study is to investigate the effect of freezing as pre-treatment process on black garlic produced from fresh Kastamonu garlics in terms of various antioxidant activityparameters, phenolic and flavanoid contents, fermentation time and HMF formation. The antioxidant properties analysis results of frozen and non-frozen black garlic samples were shown thathigher than those of white garlic and it was observed that total antioxidant capacity, the total phenolic compound and total flavanaoid content values of black garlics increase with the storage period under fermentation conditions. In addition, frozen garlics were found to have higher totalantioxidant activities on the 25th and 30th days (9.56 mg AE/g and 10.40 mg AE/g, respectively)of the fermentation than the activities of non-frozen garlics the on the 35th day (8.49 mg AE/g) offermentation. The toxic compound HMF formation was found of the frozen sample at as high as110 mg/kg in end of the 35th day. In conclusion, the use of pre-frozen garlics in black garlic production will be more efficient in respect of antioxidant properties and time and cost saving
Theoretical B3LYP study of contrast agent metrizoate
(2020-12-01) Murat SARAÇOĞLU; S. Giray KANDEMİRLİ; Fatma KANDEMİRLİ; M. İzzettin YILMAZER
Metrizoic acid is a molecule used as meglumine metrizoate, sodium metrizoate contrast agent. 6 Isopak 44o* is a contrast medium containing a mixture of sodium, calcium, magnesium and N-methylglucamine salts of metrizoic acid. In order to determine the reactivity properties of metrizoic acid, melagnomie, anionic form of metrizoate, Metrisoate K, metrizoate-melagnomie salt, and Na-metrizoate, DFT calculations were made in gas and water phses at the level of B3LYP/LANL2DZ with the help of Gaussian 09 software. Some global chemical reactivity descriptors such as highest occupied molecular orbital energy, lowest empty molecular orbital energy, absolute hardness, chemical potential, softness, electronegativity, chemical potential, global electrophilicity and electrofugality were calculated. Moreover, nonlinear optical properties of the title compound were calculated too. In addition, thermodynamic properties of the molecules examined at different temperatures were calculated in gas and water phases. The findings of this study, obtained from extensive and time-consuming calculations and analyses, will be an important source of information for the preparation of the drug combination in the future.
Theoretical B3LYP Study on Electronic Structure of Contrast Agent Iopromide
(2020-12-01) M. İzzettin YILMAZER; Giray Sedat KANDEMİRLİ; Murat SARAÇOĞLU; Fatma KANDEMİRLİ
The molecular structure of iopromide was determined by DFT calculations at B3LYP/CEP-121G and PBE/TZP levels. Electronic, structural, and thermodynamic properties, magnetic moment, static and dynamic polarizability (α and Δα) and hyperpolarizability (β, γ) of iopromide compound were determined by using B3LYP method with the CEP-4G, CEP-31G, CEP-121G, DGDZVP and LANL2DZ basis sets in gas phase and different solvents such as chloroform, acetic acid, ethanol, DMF, DMSO, water with the assistance of Gaussian 09 software. The effect of solvent on parameters has been studied. Time dependent density functional theory (TD-DFT) has also been used to calculate the optical absorption spectrum of iopromide in gas phase and in different solvents.