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

Document Type : Research Article


Chemistry Department, Faculty of Science, Azarbaijan Shahid Madani University, Tabriz, Iran


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 (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 Rimantadine 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 Rimantadine have been calculated. The results show that the Si-doped BC3 nanoparticle is the best sensor for Rimantadine drug.


Main Subjects

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