Antitümör aktiviteye sahip Cyclo (Arg-Gly-Asp-D-Phe-Val) (C26H38N8O7) peptidinin tüm olası konformasyonları Spartan06 programı ve MMFF yöntemi ile hesaplanmış ve en kararlı konformer belirlenmiştir. Konformerler arasındaki enerji farklılıkları belirlenmiş, biyolojik aktivitenin belirlenmesi için gerekli olan düşük enerjili konformerler karakterize edilmiştir. Bir antikanser adayı olarak incelenen molekülün integrin inhibitörü olması beklendiğinden, etkileşim mekanizmasını belirlemek için αvβ3 integrini ile moleküler kenetlenme çalışması yapılmıştır. Kenetlenme simülasyonları sonucunda bağlanma afinitesi ( ΔG = -10.5 kcal/mol) ve incelenen peptit ile hedef integrin arasındaki etkileşimler belirlenmiştir.
All possible conformations of Cyclo (Arg-Gly-Asp-D-Phe-Val) (C26H38N8O7) with antitumor activity were determined and the most stable conformer elucidated by MMFF method using the Spartan06 program. The differences in energy between the conformers were determined, and the low energy conformers, which are required for determination of the biological activity, were characterized. Since as an anticancer candidate, the investigated molecule is expected to be an integrin inhibitor, a molecular docking study was conducted with αvβ3 integrin to determine the mechanism of interaction. As a result of docking simulations, the binding affinity ( ΔG = -10.5 kcal/mol) and the interactions between the investigated peptide and target integrin were determined.
Primary Language | English |
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Subjects | Engineering |
Journal Section | Research Article |
Authors |
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Supporting Institution | IOCENS Gümüşhane University International Online Conference on ENGINEERING and NATURAL SCIENCES |
Publication Date | December 31, 2021 |
Published in Issue | Year 2021, Volume 6, Issue 2 |
Bibtex | @research article { ojn1005271, journal = {Open Journal of Nano}, eissn = {2147-0081}, address = {Sakarya Üniversitesi Fatih Mah. Eşit Sok. No:7/A -11 54580 - Arifiye / SAKARYA}, publisher = {Mustafa CAN}, year = {2021}, volume = {6}, number = {2}, pages = {1 - 6}, title = {Molecular Structure And Docking Analysis Of The Integrin Inhibitor Cyclo (Arg-Gly-Asp-D-Phe-Val) Peptide}, key = {cite}, author = {Çelik, Sefa and Demirag, A. Demet and Civelek, Hira and Özel, Ayşen and Akyüz, Sevim} } |
APA | Çelik, S. , Demirag, A. D. , Civelek, H. , Özel, A. & Akyüz, S. (2021). Molecular Structure And Docking Analysis Of The Integrin Inhibitor Cyclo (Arg-Gly-Asp-D-Phe-Val) Peptide . Open Journal of Nano , 6 (2) , 1-6 . Retrieved from https://dergipark.org.tr/en/pub/ojn/issue/65078/1005271 |
MLA | Çelik, S. , Demirag, A. D. , Civelek, H. , Özel, A. , Akyüz, S. "Molecular Structure And Docking Analysis Of The Integrin Inhibitor Cyclo (Arg-Gly-Asp-D-Phe-Val) Peptide" . Open Journal of Nano 6 (2021 ): 1-6 <https://dergipark.org.tr/en/pub/ojn/issue/65078/1005271> |
Chicago | Çelik, S. , Demirag, A. D. , Civelek, H. , Özel, A. , Akyüz, S. "Molecular Structure And Docking Analysis Of The Integrin Inhibitor Cyclo (Arg-Gly-Asp-D-Phe-Val) Peptide". Open Journal of Nano 6 (2021 ): 1-6 |
RIS | TY - JOUR T1 - Molecular Structure And Docking Analysis Of The Integrin Inhibitor Cyclo (Arg-Gly-Asp-D-Phe-Val) Peptide AU - SefaÇelik, A. DemetDemirag, HiraCivelek, AyşenÖzel, SevimAkyüz Y1 - 2021 PY - 2021 N1 - DO - T2 - Open Journal of Nano JF - Journal JO - JOR SP - 1 EP - 6 VL - 6 IS - 2 SN - -2147-0081 M3 - UR - Y2 - 2021 ER - |
EndNote | %0 Open Journal of Nano Molecular Structure And Docking Analysis Of The Integrin Inhibitor Cyclo (Arg-Gly-Asp-D-Phe-Val) Peptide %A Sefa Çelik , A. Demet Demirag , Hira Civelek , Ayşen Özel , Sevim Akyüz %T Molecular Structure And Docking Analysis Of The Integrin Inhibitor Cyclo (Arg-Gly-Asp-D-Phe-Val) Peptide %D 2021 %J Open Journal of Nano %P -2147-0081 %V 6 %N 2 %R %U |
ISNAD | Çelik, Sefa , Demirag, A. Demet , Civelek, Hira , Özel, Ayşen , Akyüz, Sevim . "Molecular Structure And Docking Analysis Of The Integrin Inhibitor Cyclo (Arg-Gly-Asp-D-Phe-Val) Peptide". Open Journal of Nano 6 / 2 (December 2021): 1-6 . |
AMA | Çelik S. , Demirag A. D. , Civelek H. , Özel A. , Akyüz S. Molecular Structure And Docking Analysis Of The Integrin Inhibitor Cyclo (Arg-Gly-Asp-D-Phe-Val) Peptide. ojn. 2021; 6(2): 1-6. |
Vancouver | Çelik S. , Demirag A. D. , Civelek H. , Özel A. , Akyüz S. Molecular Structure And Docking Analysis Of The Integrin Inhibitor Cyclo (Arg-Gly-Asp-D-Phe-Val) Peptide. Open Journal of Nano. 2021; 6(2): 1-6. |
IEEE | S. Çelik , A. D. Demirag , H. Civelek , A. Özel and S. Akyüz , "Molecular Structure And Docking Analysis Of The Integrin Inhibitor Cyclo (Arg-Gly-Asp-D-Phe-Val) Peptide", Open Journal of Nano, vol. 6, no. 2, pp. 1-6, Dec. 2021 |
ISSN: 2147-0081
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