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CHEMISTRY AND MATERIAL SCIENCE
Structural and energetic analysis of cyclic peptide-gold nano-drug delivery system: a DFT study
B. Khoshbayan, A. Morsali, M. R. Bozorgmehr, S. A. Beyramabadi Department of Chemistry, Mashhad Branch, Islamic Azad University, Mashhad, Iran
Abstract:
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, AIM, drug delivery, DFT, cyclic peptide-gold nanosystem.
Received: 04.05.2021 Revised: 22.07.2021
Citation:
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”, Nanosystems: Physics, Chemistry, Mathematics, 12:5 (2021), 612–622
Linking options:
https://www.mathnet.ru/eng/nano1057 https://www.mathnet.ru/eng/nano/v12/i5/p612
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Abstract page: | 75 | Full-text PDF : | 43 |
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