A computational study for the B30 bowl-like nanostructure as a possible candidate for drug delivery system for amantadine

In this work, adsorption of amantadine drug on the bowl-like B-30 nanocluster has been reported at WB97X0/6-31G(d,p) computational level in gas phase and water media. The results show that B-30 nanostructure is a possible carrier for delivery of amantadine drug. Five stable configurations are obtained for the interaction of amantadine with the B-30 nanocluster. The most favorite adsorption site of B-30 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 B-30 had almost tenfold dipole moment values compared to the isolated amantadine. This reflects that the attachment of amantadine to B-30 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 B-30 nanocluster could be a possible candidate for drug delivery system for amantadine. (C) 2018 Elsevier B.V. All rights reserved.