Bromukonazol’ ün Moleküler Etkileşim Mekanizmasının DFT ve Moleküler Kenetleme Yöntemleri İle Açıklanması

Yıl 2023, Cilt: 27 Sayı: 2, 266 - 272, 25.08.2023

Neslihan Kaya Kınaytürk

Öz

İnsanlar için kanserojen potansiyeli yüksek olan Bromukonazol fungisitinin kuantum kimyasal hesaplamaları yapılarak yapı karakterizasyonunun aydınlatılmasının yanı sıra DNA proteini (PDB ID: 1BNA) ile moleküler kenetleme analizi yapıldı. Yoğunluk Fonksiyonel Teorisi (DFT) yöntemi B3LYP fonksiyoneli ve aug-ccpVDZ temel seti kullanılarak Gaussian09 programında optimize edildi. Zamana bağlı DFT (TD-DFT) yöntemi ile HOMO, LUMO enerjileri hesaplandı. Protein veri bankasından 1BNA proteinin kristal yapısı *.pdb formatında temin edildi ve ligandın optimize edilmiş geometrisi kullanılarak ligand ile proteinin etkileşimi AutoDock Vina programında analiz edildi. Moleküler kenetlenme çalışmaları sonucu, ligand-protein bağlanma enerjileri, ligand-protein arasında oluşabilecek hidrojen bağ bölgeleri ve sayısı tespit edilerek moleküler etkileşim mekanizması açıklanmıştır.

Anahtar Kelimeler

DFT, Moleküler Kenetlenme, Bromukanazol, HOMO-LUMO

Destekleyen Kurum

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Proje Numarası

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Teşekkür

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Kaynakça

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