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

Language: English

DOI: 10.17586/2220-8054-2021-12-5-612-62

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