C-36 and C35E (E=N and B) Fullerenes as Potential Nanovehicles for Neuroprotective Drugs: A Comparative DFT Study
Por:
Reina, Miguel, Celaya, Christian A., Muniz, Jesus
Publicada:
20 may 2021
Categoría:
Chemistry (miscellaneous)
Resumen:
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 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. C-36 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.
Filiaciones:
Reina, Miguel:
Univ Nacl Autonoma Mexico, Fac Quim, Dept Quim Inorgan & Nucl, Circuito Exterior S-N,Ciudad Univ,POB 70-360, Mexico City 04510, DF, Mexico
Celaya, Christian A.:
Univ Nacl Autonoma Mexico, Fac Quim, Dept Quim Inorgan & Nucl, Circuito Exterior S-N,Ciudad Univ,POB 70-360, Mexico City 04510, DF, Mexico
Univ Nacl Autonoma Mexico, Inst Energias Renovables, Piv Xochicalco S-N, Temixco 62580, Morelos, Mexico
Muniz, Jesus:
Univ Nacl Autonoma Mexico, Inst Energias Renovables, Piv Xochicalco S-N, Temixco 62580, Morelos, Mexico
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