Geodesic
Structural and energetic analysis of cyclic peptide-gold nano-drug delivery system: a DFT study
Nanosistemy: fizika, himiâ, matematika, Tome 12 (2021) no. 5, pp. 612-622

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By applying cyclooctaglycine model for cyclic peptide (CP) and cluster Au6 model for gold nanoparticles (GN), seven different configurations of cyclic peptide-gold nanoparticles (CPGN) with 5-fluorouracil (FU) were investigated. Binding energies, quantum molecular descriptors, and solvation energies in the aqueous solution and gas phase were studied at the density functional level of M06-2X/6-31g(d, p). Solvation energies indicate that the solubility of FU increases in CPGN/FU1-7. This subject is considered a key factor for drug transfer, so CPGNs can be used as an appropriate drug delivery system. The large negative values of calculated binding energies show the stability of CPGN/FU1-7 structures, and quantum molecular descriptors, such as electrophilicity ($\omega$) and global hardness ($\eta$) indicate that the reactivity of FU in CPGN/FU1-7 structures increases. AIM calculations for all structures also show that intermolecular hydrogen bonding and Au-drug interactions play an important role for this drug delivery system.
Keywords: 5-fluorouracil, drug delivery, DFT, cyclic peptide-gold nanosystem.
Mots-clés : AIM 
@article{NANO_2021_12_5_a8,
     author = {B. Khoshbayan and A. Morsali and M. R. Bozorgmehr and S. A. Beyramabadi},
     title = {Structural and energetic analysis of cyclic peptide-gold nano-drug delivery system: a {DFT} study},
     journal = {Nanosistemy: fizika, himi\^a, matematika},
     pages = {612--622},
     publisher = {mathdoc},
     volume = {12},
     number = {5},
     year = {2021},
     language = {en},
     url = {http://geodesic.mathdoc.fr/item/NANO_2021_12_5_a8/}
}
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B. Khoshbayan; A. Morsali; M. R. Bozorgmehr; S. A. Beyramabadi. Structural and energetic analysis of cyclic peptide-gold nano-drug delivery system: a DFT study. Nanosistemy: fizika, himiâ, matematika, Tome 12 (2021) no. 5, pp. 612-622. http://geodesic.mathdoc.fr/item/NANO_2021_12_5_a8/