In this work, adsorption of amantadine drug on the bowl-like B30 nanocluster has been reported at WB97XD/6-31G(d,p) computational level in gas phase and water media. The results show that B30 nanostructure is a possible carrier for delivery of amantadine drug. Five stable configurations are obtained for the interaction of amantadine with the B30 nanocluster. The most favorite adsorption site of B30 is shown as B1 that leads to the adsorption energy of 194.2 and 223.1 kJ/mol in the gas phase and water media, respectively. The covalently bonded complexes of amantadine with B30 had almost tenfold dipole moment values compared to the isolated amantadine. This reflects that the attachment of amantadine to B30 has considerably enhanced the polarity of the drug-carrier systems which is a desired property for drug delivery in biological media. Based on the obtained results, it is concluded that B30 nanocluster could be a possible candidate for drug delivery system for amantadine.
