Computational investigation on interaction between graphene nanostructure BC3 and antiparkinson drug amantadine: Possible sensing study of BC3 and its doped derivatives on amantadine.
نویسندگان
1 Chemistry Department, Faculty of Science, Azarbaijan Shahid Madani University, Tabriz- Iran. P. O.Box: 53751-71379
2 Chemistry Department, Faculty of Science, Azarbaijan Shahid Madani University, Tabriz- Iran. P. O.Box: 53751-71379
3 Department of Chemistry, Shams Gonbad higher education institute, Gonbad kavous, Iran
4 Medical laboratory technique college, The Islamic University, Najaf, Iraq
doi
10.22034/crl.2024.454413.1328چکیده
The purpose of this computational study is to measure and evaluate the interaction of one of the important Parkinson's and influenza A drugs with different plate-like nanostructures.The interactions between the diamondoid amantadine 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 amantadine 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 amantadine have been calculated. The results show that graphene nanosheets, BC3 and its types doped with the mentioned elements cannot be considered as a suitable sensor for the drug amantadine.
