Possible Sensing Study of Graphene-like BC3 and its Doped Derivatives on Diamondoid Antiparkinson Drug Amantadine by Computational Methods

Diamondoids (also called nanodiamonds) are cage saturated hydrocarbon molecules that can be superimposed on the diamond lattice.1 Thus diamondoids which resemble parts of the diamond lattice, are members of the carbon nanostructure family. The simplest of these diamondoids, with the common name “adamantane”, is a tricyclic C10H16 isomer. Diamondoids are very attractive nanoscale building blocks (0.5–2 nm).2 The most widely known functionalized adamantane is 1-aminoadamantane (also known as amantadine), which is both an antiviral and anti-parkinson drug.3In this work, the interactions between the amantadine molecule and nanoparticles including graphene, graphene-like BC3, and Al-, Si-, P-, and Ga-doped BC3 have been studied using the B3LYP method with a basis set of 6-31G(d) by Gaussian software 09. The results of calculations demonstrate poor energy interactions between graphene nanoparticles and amantadine. The Ead (adsorption energy) and Eg (gap energy) of nanoparticles-amantadine complexes are as follows:− The Ead for nanoparticles-amantadine complexes follows the order of BC3-Al/amantadine > BC3/amantadine > BC3-Ga/amantadine > BC3-P/amantadine > BC3-Si/amantadine > Graphene/amantadine− The Eg for nanoparticles-amantadine complexes follows the order of BC3-Si/amantadine > BC3-Al/amantadine > BC3-Ga/amantadine > BC3/amantadine > Graphene/amantadine > BC3-P/amantadine.

Keywords:

Amantadine , Diamondoid , Sensor , Graphene-like BC3 , Density functional theory (DFT)