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


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

2 Medical Analysis Department, Faculty of Science, Tishk International University, Erbil, Kurdistan Region, Iraq.

3 Department of Chemistry, University of Zanjan, Zanjan, 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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