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Theoretical study of interaction between tacrine and finite-length Al-doped carbon and boron nitride nanotubes: A semiempirical drug delivery study in thermodynamic view

Zeighami, N ; Sharif University of Technology

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  1. Type of Document: Article
  2. DOI: 10.13005/ojc/300441
  3. Abstract:
  4. In order to extend our previous theoretical calculations that dealt with the thermochemistry of doping the single walled boron nitride nanotubes, BNNTs, and carbon nanotubes, CNTs, with alminium atoms [1], we have used the AM1, PM3, and PM6 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 nanotubes 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 nanotubes and alminium doped carbon nanotubes may be considered as the proper carries for the drug delivery of tacrine
  5. Keywords:
  6. Alzheimer ; Drug delivery ; Nanotube ; Semiempirical methods ; Tacrine
  7. Source: Oriental Journal of Chemistry ; Vol. 30, issue. 4 , 2014 , p. 1805-1813
  8. URL: http://www.orientjchem.org/vol30no4/theoretical-study-of-interaction-between-tacrine-and-finite-length-al-doped-carbon-and-boron-nitride-nanotubes-a-semiempirical-drug-delivery-study-in-thermodynamic-view