Antimikrobiyal ve Antikanser Aktiviteye Sahip Cyclo(Trp-Trp) Dipeptidinin 3-Boyutlu Moleküler Yapısı

Sefa Çelik; Sevim Akyüz; Ayşen Özel

doi:10.53433/yyufbed.908710

EN TR

3-Dimensional Molecular Structure of Cyclo (Trp-Trp) Dipeptide with Antimicrobial and Anticancer Activity

Öz

The lowest energy molecular geometry of the Cyclo(Trp-Trp) dipeptide (C₂₂H₂₀N₄O₂), which has important biological activities such as antimicrobial and anticancer, was determined by Density Functional Theory calculations made following theoretical conformation analysis calculation. First, the most probable molecular geometries of the dipeptide were determined with the contribution of Ramachandran maps and sidechain dihedral angles (χ), and the dihedral angles belonging to the eight conformations with the lowest energy were tabulated in comparison with before and after conformation analysis. The total energy of these conformation and van der Waals, electrostatic, hydrogen and torsion energy values contributing to this total energy were calculated. Among these eight conformations, the lowest energy conformer was introduced as the starting data to the Gaussian03 program and optimized at DFT/B3LYP/6-31++G(d,p) level of theory. In addition, the changes in dihedral angles were determined by comparing the lowest energy conformer found as a result of theoretical conformation analysis and optimized molecular geometry.

Anahtar Kelimeler

Cyclo(Trp-Trp), Tryptophan, Conformational analysis, Molecular modeling

Proje Numarası

ÖNAP-2423

Antimikrobiyal ve Antikanser Aktiviteye Sahip Cyclo(Trp-Trp) Dipeptidinin 3-Boyutlu Moleküler Yapısı

Öz

Antimikrobiyal ve antikanser gibi önemli biyolojik aktivitelere sahip olan Cyclo(Trp-Trp) dipeptidinin (C₂₂H₂₀N₄O₂) en düşük enerjili moleküler geometrisi, teorik konformasyon analizi hesabını takiben yapılan Yoğunluk Fonksiyoneli Teorisi hesaplamalarıyla belirlenmiştir. İlk olarak Ramachandran haritaları ve yan zincir dihedral açıları (χ) katkısıyla yapılan konformasyon analizi ile dipeptide ait en olası moleküler geometriler belirlenmiş, bunlar içerisinden en düşük enerjili sekiz konformasyona ait dihedral açılar konformasyon analizi öncesi ve sonrası olmak üzere karşılaştırmalı olarak verilmiştir. Bu konformasyonlara ait toplam enerji ve toplam enerjiye katkı veren van der Waals, elektrostatik, hidrojen ve torsiyon enerjileri hesaplanmıştır. Bu sekiz konformasyon içerisinden en düşük enerjili konformer, Gaussian03 programına başlangıç verisi olarak tanıtılmış ve DFT/B3LYP/6-31++G(d,p) teori seviyesinde optimize edilmiştir. Ayrıca teorik konformasyon analizi sonucunda bulunan en düşük enerjili konformer ile optimize moleküler geometri karşılaştırmalı olarak verilerek dihedral açılardaki değişimler belirlenmiştir.

Anahtar Kelimeler

Cyclo(Trp-Trp), Konformasyon Analizi, Moleküler Modelleme, Triptofan

Destekleyen Kurum

İstanbul Üniversitesi Bilimsel Araştırma Projeleri Yürütücü Sekreterliği

Proje Numarası

ÖNAP-2423

Teşekkür

Bu çalışma, İstanbul Üniversitesi Bilimsel Araştırma Projeleri Yürütücü Sekreterliğinin ÖNAP-2423 numaralı projesi ile desteklenmiştir.

Kaynakça

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Ayrıntılar

Birincil Dil

Türkçe

Konular

-

Bölüm

Araştırma Makalesi

Yazarlar

Sefa Çelik ^*
0000-0001-6216-1297
Türkiye

Sevim Akyüz
0000-0003-3313-6927
Türkiye

Ayşen Özel
0000-0002-8680-8830
Türkiye

Yayımlanma Tarihi

31 Ağustos 2021

Gönderilme Tarihi

2 Nisan 2021

Kabul Tarihi

24 Mayıs 2021

Yayımlandığı Sayı

Yıl 2021 Cilt: 26 Sayı: 2

DOI

https://doi.org/10.53433/yyufbed.908710

IZ

https://izlik.org/JA34ZH35FL

APA

Çelik, S., Akyüz, S., & Özel, A. (2021). Antimikrobiyal ve Antikanser Aktiviteye Sahip Cyclo(Trp-Trp) Dipeptidinin 3-Boyutlu Moleküler Yapısı. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 26(2), 80-87. https://doi.org/10.53433/yyufbed.908710

AMA

1.Çelik S, Akyüz S, Özel A. Antimikrobiyal ve Antikanser Aktiviteye Sahip Cyclo(Trp-Trp) Dipeptidinin 3-Boyutlu Moleküler Yapısı. YYUFBED. 2021;26(2):80-87. doi:10.53433/yyufbed.908710

Chicago

Çelik, Sefa, Sevim Akyüz, ve Ayşen Özel. 2021. “Antimikrobiyal ve Antikanser Aktiviteye Sahip Cyclo(Trp-Trp) Dipeptidinin 3-Boyutlu Moleküler Yapısı”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 26 (2): 80-87. https://doi.org/10.53433/yyufbed.908710.

EndNote

Çelik S, Akyüz S, Özel A (01 Ağustos 2021) Antimikrobiyal ve Antikanser Aktiviteye Sahip Cyclo(Trp-Trp) Dipeptidinin 3-Boyutlu Moleküler Yapısı. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 26 2 80–87.

IEEE

[1]S. Çelik, S. Akyüz, ve A. Özel, “Antimikrobiyal ve Antikanser Aktiviteye Sahip Cyclo(Trp-Trp) Dipeptidinin 3-Boyutlu Moleküler Yapısı”, YYUFBED, c. 26, sy 2, ss. 80–87, Ağu. 2021, doi: 10.53433/yyufbed.908710.

ISNAD

Çelik, Sefa - Akyüz, Sevim - Özel, Ayşen. “Antimikrobiyal ve Antikanser Aktiviteye Sahip Cyclo(Trp-Trp) Dipeptidinin 3-Boyutlu Moleküler Yapısı”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi 26/2 (01 Ağustos 2021): 80-87. https://doi.org/10.53433/yyufbed.908710.

JAMA

1.Çelik S, Akyüz S, Özel A. Antimikrobiyal ve Antikanser Aktiviteye Sahip Cyclo(Trp-Trp) Dipeptidinin 3-Boyutlu Moleküler Yapısı. YYUFBED. 2021;26:80–87.

MLA

Çelik, Sefa, vd. “Antimikrobiyal ve Antikanser Aktiviteye Sahip Cyclo(Trp-Trp) Dipeptidinin 3-Boyutlu Moleküler Yapısı”. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, c. 26, sy 2, Ağustos 2021, ss. 80-87, doi:10.53433/yyufbed.908710.

Vancouver

1.Sefa Çelik, Sevim Akyüz, Ayşen Özel. Antimikrobiyal ve Antikanser Aktiviteye Sahip Cyclo(Trp-Trp) Dipeptidinin 3-Boyutlu Moleküler Yapısı. YYUFBED. 01 Ağustos 2021;26(2):80-7. doi:10.53433/yyufbed.908710

Cited By

Alzheimer Hastalığı Tedavisinde Etkili Cyclo(Phe-Phe) Dipeptidinin Konformasyon Analizi

Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi

https://doi.org/10.53433/yyufbed.941445

3-Dimensional Molecular Structure of Cyclo (Trp-Trp) Dipeptide with Antimicrobial and Anticancer Activity

Öz

Anahtar Kelimeler

Proje Numarası

Antimikrobiyal ve Antikanser Aktiviteye Sahip Cyclo(Trp-Trp) Dipeptidinin 3-Boyutlu Moleküler Yapısı

Öz

Anahtar Kelimeler

Destekleyen Kurum

Proje Numarası

Teşekkür

Kaynakça

Ayrıntılar

Birincil Dil

Konular

Bölüm

Yazarlar

Yayımlanma Tarihi

Gönderilme Tarihi

Kabul Tarihi

Yayımlandığı Sayı

DOI

IZ

Kaynak Göster

Cited By

Alzheimer Hastalığı Tedavisinde Etkili Cyclo(Phe-Phe) Dipeptidinin Konformasyon Analizi