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Abstract
AbstractDoped 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 C36 and C35E (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. C36 and C35N 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.
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