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C 36 and C 35 E (E=N and B) Fullerenes as Potential Nanovehicles for Neuroprotective Drugs: A Comparative DFT Study
Author(s) -
Reina Miguel,
Celaya Christian A.,
Muñiz Jesús
Publication year - 2021
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.202101227
Subject(s) - fullerene , density functional theory , nanoclusters , materials science , computational chemistry , chemistry , nanotechnology , organic chemistry
Abstract Doped fullerenes are extraordinary materials with unique electronic and optical properties, which also show potential for diverse biomedical applications. Employing density functional theory (DFT) and time‐dependent density functional theory (TD‐DFT) calculations; we studied the propensity of C 36 and C 35 E (E=N and B) fullerenes as potential nanovehicles for certain neuroprotective drugs that are efficacious for Parkinson's disease. Baclofen, modafinil, rasagiline and rivastigmine were systematically studied to analyze whether they could be carried by small fullerenes. C 36 and C 35 N fullerenes represent promising nanostructure candidates, due to their adsorption energy (physisorption) and favorable electrostatic interaction for the molecular transport of baclofen and rivastigmine drugs. Furthermore, in order to evaluate the effect of temperature on these interactions, ab initio molecular dynamics (AIMD) were also performed. The results from this work are expected to motivate additional investigations concerning these systems, using both theoretical and experimental approaches, in order to demonstrate their versatility as novel carbon‐based nanovehicles.