Theoretical investigation of chemical functionalization BxCyNz (x=z=1, y=2) nanotube with pralines amino acid

Abstract By using density functional theory (DFT) calculations, we investigated pralines amino acid interaction with (8, 0) zigzag single-wall BC2N nanotubes (BC2NNTs) in gas and solvent phases. We found that proline amino acid interaction with BC2NNTs is favorable in terms of energy. The spontaneity of BC2NNTs/amino acid complex dissolution was observed in water based on solvation energy. In the functionalization process, there was a significant change in the adsorption energies and quantum molecular descriptors. Also, FT-IR analysis showed that the chemical functionalization of BC2NNTs was done effectively. Results indicated that proline amino acid can be adsorbed considerably to the BC2NNTs. The obtained results demonstrated that the BC2NNTs might be exploited as proper drug delivery vehicles of proline amino acid in a biological system biological systems and adsorption strength and controlled drug release.