Computational investigation on interaction between graphene nanostructure BC3 and antiparkinson drug amantadine: Possible sensing study of BC3 and its doped derivatives on amantadine.

The purpose of this computational study is to measure and evaluate the interaction of one of the important Parkinson's and influenza A drugs with different plate-like nanostructures.The interactions between the diamondoid amantadine molecule and nanosheets including graphene, boron-doped graphene (BC3), and aluminum, silicon, phosphorus and gallium doped BC3 have been studied using the B3LYP method with a basis set of 6-31G(d) by Gaussian software 09. A poor energy interaction between the amantadine drug molecule and the graphene nanoparticle was observed. The Ead (adsorption energy) and Eg (gap energy) of BC3 and Al-, Si-, P-, Ga-doped BC3 nanosheets with amantadine have been calculated. The results show that graphene nanosheets, BC3 and its types doped with the mentioned elements cannot be considered as a suitable sensor for the drug amantadine.