Computational investigation on interaction between graphene nanostructure BC۳ and antiparkinson drug amantadine: Possible sensing study of BC۳ 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 (BC۳), and aluminum, silicon, phosphorus and gallium doped BC۳ have been studied using the B۳LYP method with a basis set of ۶-۳۱G(d) by Gaussian software ۰۹. A poor energy interaction between the amantadine drug molecule and the graphene nanoparticle was observed. The Ead (adsorption energy) and Eg (gap energy) of BC۳ and Al-, Si-, P-, Ga-doped BC۳ nanosheets with amantadine have been calculated. The results show that graphene nanosheets, BC۳ and its types doped with the mentioned elements cannot be considered as a suitable sensor for the drug amantadine.

کلیدواژه ها:

Amantadine ، Diamondoid ، Sensor ، Graphene-like BC۳ ، Density functional theory (DFT)