A computational study for the B 30 bowl-like nanostructure as a possible candidate for drug delivery system for amantadine Zeinab Noroozi, Rezvan Rahimi, Mohammad Solimannejad ⇑ Department of Chemistry, Faculty of Sciences, Arak University, Arak 38156-8-8349, Iran Institute of Nanosciences and Nanotechnology, Arak University, Arak 38156-8-8349, Iran article info Article history: Received 4 January 2018 Received in revised form 24 February 2018 Accepted 24 February 2018 Available online 26 February 2018 Keywords: Drug delivery Amantadine drug B 30 nanocluster DOS DFT abstract In this work, adsorption of amantadine drug on the bowl-like B 30 nanocluster has been reported at WB97XD/6-31G(d,p) computational level in gas phase and water media. The results show that B 30 nanos- tructure 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. Ó 2018 Elsevier B.V. All rights reserved. 1. Introduction In recent years, boron clusters have been of great interest in physical chemistry, materials science, and nanotechnologies owing to their unusual structural and electronic properties, especially inherent electron-deficiency of the element [1–9]. Boron element, because of their electron deficiency, can form strong covalent bond with itself and almost all other elements in the periodic table. Recently, Kang et al. reported a computational study on the struc- tural, electronic properties and chemical bonding of the bowl-like B 30 (C5v, 1 A 1 ) global-minimum cluster [10]. This bowl-like B 30 cluster exhibits disk-aromaticity similar to that found for B 20 -2 and B 19 - clusters. Truong et al. reported the calculations of electronic single point energies for three lowest-lying isomers of the B 30 cluster [11]. This is significant that, the bowl-like B 30 cluster is an exact all-boron analogue of corannulene (C 20 H 10 ), a fragment of C 60 fullerene which composed of an inner five-membered ring as the structural core and built up by adding two strings of 10 and 15 boron atoms, respectively. Amantadine drug has been used to treat Parkinson’s disease, influenza or hepatitis for many years [12,13]. Although in some cases, amantadine can cause impairment of corneal endothelial function or corneal edema [14–19]. Recently, interaction of aman- tadine drug with pristine and B, Al, Si, Ga, and Ge doped C 60 fullere- nes have been reported by Parlak and Alver [20]. In the present study, B 30 bowl-like nanocluster is studied as possible candidate for drug delivery systems for amantadine drug. The motivation of this study is finding more promising material for interaction with amantadine that might be used to detect the presence of aman- tadine in the body tissues and might be used as a nanocarrier for amantadine in living creature. 2. Computational studies Geometry optimizations of the B 30 , amantadine, and aman- tadine...B 30 complexes were carried out using density-functional theory (DFT) at the WB97XD/6-31G(d,p) computational level in the gas phase and water media [21]. All calculations were performed using Gaussian09 package [22]. WB97XD function is a long-range corrected hybrid density functional with improve dis- persion corrections that is used to calculate empirical dispersion energy correction. Previous studies have shown that this method provides more acceptable accuracy for thermodynamic and kinetic calculations as well as non-covalent interactions than other methods [23]. The adsorption energy (E ads ) in both gas phase and water media was calculated as follow: E ads ¼ E comp ½E B30 þ E drug  ð1Þ https://doi.org/10.1016/j.comptc.2018.02.016 2210-271X/Ó 2018 Elsevier B.V. All rights reserved. ⇑ Corresponding author at: Department of Chemistry, Faculty of Sciences, Arak University, Arak 38156-8-8349, Iran. E-mail address: m-solimannejad@araku.ac.ir (M. Solimannejad). Computational and Theoretical Chemistry 1129 (2018) 9–15 Contents lists available at ScienceDirect Computational and Theoretical Chemistry journal homepage: www.elsevier.com/locate/comptc