Computational investigation on interaction between graphene nanostructure BC۳ and Rimantadine drug: Possible sensing study of BC۳ and its doped derivatives on Rimantadine

The purpose of this computational study is to measure and evaluate the interaction between Rimantadine drug with different plate-like nanostructures.The interactions between the diamondoid Rimantadine 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 Rimantadine 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 Rimantadine have been calculated. The results show that the Si-doped BC۳ nanoparticle is the best sensor for Rimantadine drug.

کلیدواژه ها:

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