yyu jinas Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 1300-5413 2667-467X Van Yüzüncü Yıl Üniversitesi 10.53433/yyufbed.941445 Engineering Mühendislik Conformational Analysis of Cyclo (Phe-Phe) Dipeptide Effective in the Treatment of Alzheimer's Disease Alzheimer Hastalığı Tedavisinde Etkili Cyclo(Phe-Phe) Dipeptidinin Konformasyon Analizi https://orcid.org/0000-0001-6216-1297 Çelik Sefa İSTANBUL ÜNİVERSİTESİ https://orcid.org/0000-0003-3313-6927 Akyüz Sevim İSTANBUL KÜLTÜR ÜNİVERSİTESİ https://orcid.org/0000-0002-8680-8830 Özel Ayşen İSTANBUL ÜNİVERSİTESİ 12 31 2021 26 3 135 142 05 23 2021 07 03 2021 Copyright © 1995, Yuzuncu Yil University Journal of the Institute of Natural and Applied Sciences 1995 Yuzuncu Yil University Journal of the Institute of Natural and Applied Sciences

Cyclo (Phe-Phe) dipeptide is an effective dipeptide in the treatment of Alzheimer's disease. In this study, the 3-dimensional structure of the Cyclo (Phe-Phe) dipeptide was determined using the theoretical conformation analysis method. All possible conformations were calculated by conformation analysis, using Ramachandran maps and with the aid of side-chain dihedral angles (χ). By using these maps, the initial dihedral angles entered into the program and the dihedral angles calculated as a result of conformational analysis are given comparatively and tabulated. As a result of the calculation, the total energies of the five most stable conformations of the dipeptide and van der Waals, electrostatic, hydrogen and torsion energies contributing to the total energies were calculated separately. In addition, the lowest energy conformation was optimized by using DFT method with Gaussian03 program. The determined optimized geometry was compared with the geometry obtained after conformational analysis.

Cyclo(Phe-Phe) dipeptidi Alzheimer hastalığı tedavisinde etkili bir dipeptitdir. Bu çalışmada Cyclo(Phe-Phe) dipeptidinin 3-Boyutlu yapısı teorik konformasyon analizi (TKA) metodu ile belirlenmiştir. Konformasyon analizinde, Ramachandran haritalarından yararlanılarak ve yan-zincir dihedral açıları (χ) yardımıyla tüm olası konformasyonlar belirlenmiştir. Bu haritalar kullanılarak programa girilen başlangıç dihedral açılarla, konformasyon analizi sonunda hesaplanan dihedral açılar karşılaştırmalı olarak verilerek tablolaştırılmıştır. Hesaplama sonucunda dipeptidin en kararlı beş konformasyonunun toplam enerjileri ve toplam enerjilerine katkı sağlayan van der Waals, elektrostatik, hidrojen bağ ve torsiyon enerjileri ayrı ayrı hesaplanmıştır. Ek olarak, en minimum enerjili konformasyon Gaussian03 programı ile DFT metodu kullanılarak optimize edilmiştir. Belirlenen optimize geometri ile konformasyon analizi sonrasında elde edilen geometri karşılaştırılmıştır.

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