Study of structural and electronic properties of BC2N nanotube interacting with anti inflammatory drugs

Abstract

Interaction between BC2N nanotube armchair (3,3), nimesulide, and acetylsalicylic acid were studied by first principles calculations based on Density Functional Theory (DFT). Usually used for the treatment of acute and chronic inflammatory conditions, these drugs have anti-inflammatory activity, but can cause many adverse reactions. BC2N nanotube could be used as carrier of nimesulide and acetylsalicylic acid because the interaction of drugs with nanostructure materials could minimize side effects and aid these drugs to act in target sites. Results found indicate a weak (physical adsorption) interaction between BC2N nanotube and nimesulide with binding energies that range from -0.13 eV to -0.27 eV. Binding energies found for the interaction between acetylsalicylic acid and BC2N nanotube range from -0.24 eV to -0.45 eV, characterizing the interaction as weak (physical adsorption). These results indicate the possibility of use BC2N nanotubes as carrier for nimesulide and acetylsalicylic acid.