Premium
C n and C n‐1 B Fullerenes as Potential Nanovehicles for Piribedil Neuroprotective Drug (n=20, 36 and 60)
Author(s) -
Reina Miguel,
Celaya Christian A.,
Muñiz Jesús
Publication year - 2019
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201904211
Subject(s) - fullerene , density functional theory , homo/lumo , molecule , materials science , computational chemistry , atoms in molecules , chemistry , chemical physics , nanotechnology , organic chemistry
Pristine and boron‐doped fullerenes have been widely investigated for their possible use in medical applications, as drug delivery nanovehicles. In this study, we investigate bare and B‐doped C 20 , C 36 and C 60 fullerenes and their interaction with piribedil drug molecule, based on density functional theory (DFT). Calculations were performed using the functional PBE of general gradient approximation, empirical dispersion correction by Grimme under vacuum conditions, pentylethanoate and water media. In this article, we examine optimized geometries, binding energies, theoretical IR spectra and the plots of Molecular Electrostatic Potential, as well as HOMO and LUMO orbitals, density of states (DOS) and the quantum theory of atoms in molecules (QTAIM), in order to truly comprehend the interaction between various fullerenes and piribedil. Findings suggest that C 36 , C 60 and C 35 B fullerenes might be used as drug delivery vehicles for piribedil because of their moderately high adsorption energies with piribedil.