Biyolojik Aktif Peptidin Zwitterionik ve Nötr Konformasyon Kararlılığı üzerine Moleküler Mekanik Araştırmalar

Bu çalışmada, biyolojik aktif dipeptid olan L-Alanil-L-Glutamin dipeptidin konformasyonel özellikleri, yapı fonksiyonu ilişkisini belirlemek için Moleküler Mekanik hesaplamalara dayanan program kullanılarak, teorik konformasyon analizi yöntemi ile araştırılmıştır. Ala-Gln dipeptidinin zwitterionik ve nötr formda yan zincir torsiyon açılarının bir fonksiyonu olarak hesaplanması, enerjik olarak tercih edilen konformasyonlarını belirlememizi sağlar. Elde edilen konformasyonel analiz sonuçlarına bağlı olarak, dipeptide ait stabil konformasyonların yan zincir kalıntılarının göreli pozisyonları elde edilmiştir. Dipeptide ait en düşük enerji konformasyonu Ramachandran haritaları kullanılarak belirlenmiştir. Bu çalışmanın amacı biyolojik aktif dipeptidin biyoaktif konformasyonunu açıklığa kavuşturmak için yapı-aktivite ilişkisini araştırmaktır.

Molecular Mechanic Studies on the Zwitterionic and Neutral Conformation Stability of Biological Active Peptide

In this current work the conformational properties of the L-Alanyl-LGlutamine dipeptide which was biological active dipeptide has been investigated by theoretical conformational analysis method using program which is based on Molecular Mechanic calculations in order to determine the structure function relation. The calculations on zwitterionic and neutral form of Ala-Gln which is formed side and main chain torsion angles let us to define their preferable energetically conformers. The side and main chain status of the stable conformations of Ala-Gln were acquired based on the results of the conformational analysis. By using Ramachandran maps, the global conformation, which has the lowest energy of the dipeptide, has been determined. The goal of this work was to explain structure-activity relationship by investigating the bioactive conformation of biological active peptide.

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