BNNTs under the influence of external electric field as potential new drug delivery vehicle of Glu, Lys, Gly and Ser amino acids: A first-principles study

被引:34
作者
Farmanzadeh, Davood [1 ]
Ghazanfary, Samereh [1 ]
机构
[1] Univ Mazandaran, Fac Chem, Dept Phys Chem, Babolsar 4741695447, Iran
关键词
Amino acids; Density functional theory; LDA/DNP; Boron nitride nanotube (BNNT); Drug delivery; External electric field; BORON-NITRIDE NANOTUBES; CARBON NANOTUBES; BN NANOTUBES; REACTIVITY; ADSORPTION; STABILITY;
D O I
10.1016/j.apsusc.2014.09.061
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
The interaction of Glu (Glutamic acid), Lys (Lysine), Gly (Glycine) and Ser (Serine) amino acids with different polarities and (9, 0) zigzag single-wall boron nitride nanotubes (BNNTs) with various lengths in the presence and absence of external electric field (EF) in gas and solvent phases, are studied using density functional theory. It is found that interaction of Glu, Lys, Gly and Ser amino acids with BNNTs in both phases is energetically favorable. From solvation energy calculations, it can be seen that the BNNTs/amino acid complex dissolution in water is spontaneous. The adsorption energies and quantum molecular descriptors changed in the presence of external EF. Therefore, the study of BNNTs/amino acid complex under influence of external electric field is very important in proposing or designing new drug delivery systems in the presence of external EF. Results indicate that Glu, Lys, Gly and Ser amino acids can be adsorbed considerably on the BNNTs in the existence of external electric field. Our results showed that the BNNTs can act as a suitable drug delivery vehicle of Glu, Lys, Gly and Ser amino acids within biological systems and strength of adsorption and rate of drug release can be controlled by the external EF. (C) 2014 Elsevier B.V. All rights reserved.
引用
收藏
页码:391 / 399
页数:9
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