C₃₆ and C₃₅E (E=N and B) Fullerenes as Potential Nanovehicles for Neuroprotective Drugs: A Comparative DFT Study

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.

Theoretical study of the interaction of fullerenes with the emerging contaminant carbamazepine for detection in aqueous environments

“…During the last few years, carbon nanostructures have been the subject of several studies, from both theoretical and experimental standpoints. These studies paved the way for the development of several mechanisms for detection 25 – 30 , storage and transport of various types of molecules 31 , 32 . As reported by Saadat and Tavakol 33 , for instance, theoretical calculations show that sulfur-doped-fullerenes boosts the surface adsorption of halogens and halides dramatically and this sensing improvement is affected by the inclusion of solvent effects (based on Polarizable Continuum models-PCM).…”