Kaptopril Molekülünün Nükleer Manyetik Rezonans ve Elektron Paramanyetik Rezonans Parametrelerinin Hesaplanması

Year 2025, Volume: 7 Issue: 1, 153 - 160, 30.04.2025

Halil Uğur Taşdemir , Ercan Türkkan

Abstract

Bu çalışmada ACE inhibitörü olan ve yüksek tansiyon hastalarının tedavisinde kullanılan Kaptopril ilaç etken maddesi incelenmiştir. Öncelikle Kaptopril molekülünün moleküler yapısını açığa çıkarmak için optimizasyon ve frekans hesaplaması B3LYP fonksiyoneli ve /6-31+G(d) baz seti kullanılarak gerçekleştirilmiştir. Moleküler yapı kullanılarak Kaptopril molekülünün 1H kimyasal kayma değerleri GIAO metodu ve B3LYP/6-31+G(d) fonksiyoneli ve baz seti kullanılarak hesaplanmıştır. Kaptopril molekülünün moleküler yapısı kullanılarak altı olası radikal B3LYP/6-31+G(d) metot baz seti kombinasyonu yardımıyla modellenmiştir. Modellenen olası radikallere ait Elektron Paramanyetik Rezonans parametreleri (aşırı ince yapı sabiti ve g değerleri) yine aynı metot ve baz seti kombinasyonu kullanılarak hesaplanmıştır. Böylece Kaptopril molekülünün deneysel radikal çalışmaları için gelecekte yapılacak araştırmalara yardımcı olabilecek parametreler literatüre sunulmuştur.

Keywords

Kaptopril, Nükleer Manyetik Rezonans Parametreleri, Elektron Paramanyetik Rezonans Parametreleri

Ethical Statement

Bu çalışma, 7. Uluslararası Moleküler Biyoloji ve Biyoteknoloji Kongresinde poster bildirisi özeti şeklinde sunulmuştur.

Calculation of Nuclear Magnetic Resonance and Electron Paramagnetic Resonance Parameters of Captopril Molecule

Abstract

In this study, the active ingredient Captopril, which is an ACE inhibitor and used in the treatment of high blood pressure patients, was examined. First of all, optimization and frequency calculation were performed using the B3LYP functional and /6-31+G(d) basis set to reveal the molecular structure of the Captopril molecule. Using the molecular structure, the 1H chemical shift values of the Captopril molecule were calculated using the GIAO method and the B3LYP/6-31+G(d) functional and basis set. Using the molecular structure of the captopril molecule, six possible radicals were modeled with the help of the B3LYP/6-31+G(d) method basis set combination. Electron Paramagnetic Resonance parameters (g and hyperfine coupling constant values) of the modeled possible radicals were calculated using the same calculation method. Thus, parameters that may assist future research on experimental radical studies of the Captopril molecule have been presented to the literature.

Keywords

Captopril, Nuclear magnetic resonance parameters, Electron paramagnetic resonance parameters

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