Molecular Structure And Docking Analysis Of The Integrin Inhibitor Cyclo (Arg-Gly-Asp-D-Phe-Val) Peptide
Öz
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.
Anahtar Kelimeler
Antitumor activity, Spartan06 program, Integrin inhibitor, Docking simulation
Destekleyen Kurum
IOCENS Gümüşhane University International Online Conference on ENGINEERING and NATURAL SCIENCES
Kaynakça
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