%0 Journal Article %T Computational investigation on interaction between graphene nanostructure BC3 and Rimantadine drug: Possible sensing study of BC3 and its doped derivatives on Rimantadine %J Journal of Chemistry Letters %I Eurasian Science Society (ESS) %Z 2821-0123 %A Karbakhshzadeh, Ayda %A Majedi, Soma %A Abbasi, Vahideh %D 2022 %\ 06/01/2022 %V 3 %N 2 %P 108-113 %! Computational investigation on interaction between graphene nanostructure BC3 and Rimantadine drug: Possible sensing study of BC3 and its doped derivatives on Rimantadine %K Rimantadine %K Diamondoid %K Sensor %K Graphene-like BC3 %K Density functional theory (DFT) %R 10.22034/jchemlett.2022.352857.1079 %X 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. %U https://www.jchemlett.com/article_153885_5ff124bc6b839e946273e505c87a272c.pdf