Abstract
A DFT investigation has been carried out to understand the adsorption nature of the miglitol (MT) anti-diabetic drug on the surface of B12N12, B12P12, Al12N12, and Al12P12 nanocages in the gas and water phase. MT drug is physically adsorbed on the surface of B12N12 and B12P12 while chemisorption is observed for Al12N12 and Al12P12 nanocages. Al12N12 shows the highest adsorption energy of −2.08 eV in gas and −1.96 eV in water media respectively. The electronic HOMO–LUMO energy gaps were extremely reduced by about 48.21 %, 41.67 %, 4.02 %, and 9.92 % in the gas phase after the adsorption of MT drug onto the surface of the studied nanocages respectively which implies the increase in electrical conductivity of these nanocages. Dipole moment and COSMO surface analysis forecasted that Al12N12 and Al12P12 show more solubility in water media. Therefore, all the studied nanocages are favorable drug carriers and among them, Al12N12 can be used as a promising nano-vehicle for MT drug.
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