Abstract

Nasrin Zeighami¹, Mohammad Reza Gholami², Mehran Aghaie^3*,  Asadollah Boshra^4*

DOI : http://dx.doi.org/10.13005/ojc/300441

In order to extend our previous theoretical calculations that dealt with the thermochemistry of doping  the single walled boron nitride nano tubes, BNNTs, and carbon nanotubes ,CNTs, with alminium atoms [1], we have used the AM 1, PM 3, and PM 6 semiempirical methods to investigate the interaction of the tacrine molecule (a drug for the treatment of Alzheimer's disease) with the side-walls of aluminum doped boron nitride and carbon nano tubes  in thermodynamic views.At first, the frequency calculations were carried out to confirm the stability of the involved structures. In addition, the theoretical thermodynamic study of tacrine adsorption onto the considered nanotubes was performed and the thermodynamic functions such as enthalpy changes, entropy changes and Gibbs free energy changes of the adsorption process were evaluated at different temperatures. Our results suggest the aluminum doped boron nitride nano tubes and alminium doped carbon nano tubes may be considered as the proper carries for the drug delivery of tacrine.

Tacrine; Semiempirical methods; Drug delivery; Nanotube; Alzheimer

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