Advances in nano research

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Targeting of integrin αvβ3 with different sequence of RGD peptides: A molecular dynamics simulation study

  • Azadeh Kordzadeh (Chemical and Petroleum Engineering Department, Sharif University of Technology) ;
  • Hassan Bardania (Clinical Research Development Unit, Imamsajad Hospital, Yasuj University of Medical Sciences) ;
  • Esmaeil Behmard (Pharmaceutical Sciences Research Center, Shiraz University of Medical Sciences) ;
  • Amin Hadi (Cellular and Molecular Research Center, Yasuj University of Medical Sciences)
  • Received : 2021.05.25
  • Accepted : 2023.04.24
  • Published : 2023.08.25
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Abstract

Integrin αvβ3 is one of the receptors expressed in cancer cells. RGD peptides have the potential to target integrin αvβ3 (receptor), which can increase drug delivery efficiency. In this study, 55 different RGD dimer motifs were investigated. At first, the binding energy between RGD peptides and the receptor was calculated using molecular docking. Then, three RGD peptides with the strongest binding energy with the receptor were selected, and their dynamic adsorption on the receptor was simulated by molecular dynamics (MD). The obtained results showed that a sequence that has RGD at the beginning and end with tryptophan (TRP) has strong Lennard-Jones (LJ) and electrostatic interactions with Integrin αvβ3 and has changed the conformation of receptor significantly, which analyzed by root mean square deviation (RMSD) and radius of gyration.

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References

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