期刊
COMPUTATIONAL AND THEORETICAL CHEMISTRY
卷 1129, 期 -, 页码 9-15出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.comptc.2018.02.016
关键词
Drug delivery; Amantadine drug; B-30 nanocluster; DOS; DFT
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.
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