Journal of Chemistry Letters

Journal of Chemistry Letters

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

Authors
Ayda Karbakhshzadeh 1
Soma Majedi 2
Vahideh Abbasi 3
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
10.22034/jchemlett.2022.352857.1079
Abstract
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.
Keywords
Rimantadine
Diamondoid
Sensor
Graphene-like BC3
Density functional theory (DFT)

Subjects

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Journal of Chemistry Letters
Volume 3, Issue 2 - Serial Number 2
Spring 2022
Pages 108-113