Structural and energetic analysis of cyclic peptide-gold nano-drug delivery system: a DFT study
https://doi.org/10.17586/2220-8054-2021-12-5-612-622
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 (ω) and global hardness (η) 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.
Supporting agencies: We thank the Research Centre for Animal Development Applied Biology for allocation of computer time.
About the Authors
B. Khoshbayan
Department of Chemistry, Mashhad Branch, Islamic Azad University
Islamic Republic of Iran
Islamic Republic of Iran
Mashhad
A. Morsali
Department of Chemistry, Mashhad Branch, Islamic Azad University
Islamic Republic of Iran
Islamic Republic of Iran
Mashhad
M. R. Bozorgmehr
Department of Chemistry, Mashhad Branch, Islamic Azad University
Islamic Republic of Iran
Islamic Republic of Iran
Mashhad
S. A. Beyramabad
Department of Chemistry, Mashhad Branch, Islamic Azad University
Islamic Republic of Iran
Islamic Republic of Iran
Mashhad
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For citations:
Khoshbayan B., Morsali A., Bozorgmehr M.R., Beyramabad S.A. Structural and energetic analysis of cyclic peptide-gold nano-drug delivery system: a DFT study. Nanosystems: Physics, Chemistry, Mathematics. 2021;12(5):612-622. https://doi.org/10.17586/2220-8054-2021-12-5-612-622
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