Abstract
By applying density functional theory (DFT), the interaction of BC2N nanotubes (BC2NNTs) and tyrosine amino acid in the solvent and gas phases was investigated. In terms of energy, the interaction of BC2NNTs with tyrosine amino acid was found desirable in both phases. From the computations energy of solvation about − 63.24 kcal/mol, it can be concluded that the solubility of functionalization BC2NNTs in water was spontaneous. In the functionalization process, the quantum molecular descriptors and adsorption energies changed remarkably. Furthermore, FT-IR analysis indicates that the chemical functionalization of BC2NNTs has been performed efficiently. From the results, it was found that tyrosine amino acid can be adsorbed significantly on the BC2NNTs. Our results indicated that BC2NNTs can act as an appropriate vehicle for the drug delivery of tyrosine amino acids in biological systems and the absorption strength and rate of drug control secretions.
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