Sefa ÇELİK
(İstanbul Üniversitesi, Fen Fakültesi, Fizik Bölümü, İstanbul, Türkiye)
Sevim Akyüz
(İstanbul Kültür Üniversitesi, Fen-Edebiyat Fakültesi, Fizik Bölümü, İstanbul, Türkiye)
Ayşen ÖZEL
(İstanbul Üniversitesi, Fen Fakültesi, Fizik Bölümü, İstanbul, Türkiye)
Yıl: 2021Cilt: 25Sayı: 2ISSN: 1300-7688 / 1308-6529Sayfa Aralığı: 401 - 409Türkçe

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Cyclo(Tyr-Tyr) Dipeptidinin Teorik IR, Raman ve Moleküler Yapı Analizi
Bu çalışmada HT-29, Hela ve MCF-7 hücre hatlarına karşı antikanser etkigösteren Cyclo(Tyr-Tyr) dipeptidinin olası en kararlı yedi konformasyonu tirozinaminoasitlerinin χ yan zincir dihedral açılarına bağlı olarak konformasyon analiziyapılarak belirlenmiştir. Konformasyon analizi sonrasında belirlenenkonformasyonlara ait geometrik yapılar, yan zincire ait dihedral açıdaki değişimlerve konformerlerin toplam ve bağıl enerjileri ile bu konformasyonların toplamenerjilerine katkı sağlayan van der Waals, elektrostatik, torsiyon enerji katkılarıayrı ayrı hesaplanmıştır. Konformasyon analizi ile belirlenen en kararlı konformer,Gaussian03 programı kullanılarak, DFT (Density Functional Teory), B3LYPfonksiyoneli ve 6-31++G(d,p) baz seti ile optimize edilmiş ve optimize yapınıntemel titreşim dalga sayıları aynı teori düzeyinde hesaplanmıştır. Ayrıca, IRşiddetleri, Raman aktiviteleri, potansiyel enerji dağılımları MOLVIB programıkullanılarak saptanmış, Simirra programı ile ölçeklendirilmiş Raman aktiviteleri,Raman şiddetlerine dönüştürülmüştür. Ek olarak bu dipeptidin dimerik formuoluşturulmuş ve DFT/B3LYP/6-31G(d,p) teori düzeyinde optimize edilerek halkayapıya ait w, φ, Ψ dihedral açıları monomer form ile karşılaştırmalı olarakverilmiştir. Dimerik yapının oluşumunda rol oynayan moleküller arası hidrojenbağları belirlenmiştir.
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