Boron Nitride Nanotubes as Novel Vectors for Drug Delivery of Amino Acids: A First Principles Simulation

摘要

The first principles calculations based on density functional theory (DFT) were performed for investigating the interaction of amino acids with (5,5) armchair and (8,0) zigzag boron nitride nanotubes (BNNTs).Findings showed that the adsorption and solvation energies were negative for (5,5)/(8,0) BNNTs-amino acid complexes,implying the thermodynamic favorability and spontaneous interactions of amino acids with BNNTs sidewall.Based on calculated results,the BNNTs are expected to be a potential efficient adsorbent as well as a suitable drug delivery vehicle for the adsorption of amino acids within biological systems.