期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 340, 期 -, 页码 -出版社
ELSEVIER
DOI: 10.1016/j.molliq.2021.117226
关键词
Hydroxyurea; Heterofullerene; Adsorption; Delivery
The study found that there is good interaction between hydroxyurea drug and heterofullerenes MC69 (M = B, Si, Al), making them suitable for drug delivery. Heterofullerenes SiC69, BC69, and AlC69 are promising candidates for delivering hydroxyurea drug.
Recently, C-70 and its derivatives, as a representative nanomaterial, have attracted much attention in the field of drug delivery because of their special electronic and geometric structures. Here, we investigated the interactions between hydroxyurea (HU) drug and the pure C-70 and heterofullerene MC69 (M = B, Si, Al) by conducting the density functional theory calculations. We calculated the electronic and geometric characteristics in terms of adsorption energy, adsorption configuration, Hirshfeld charge and charge density difference, and frontier molecular orbitals. On the contrary to pure C-70, HU molecule was found to be chemisorbed on the SiC69, BC69, and AlC69 molecules with evident charge transfer and moderate adsorption energy. Hence, it is expected that heterofullerene SiC69, BC69, and AlC69 are promising candidates for the delivery of hydroxyurea drug. (C) 2021 Elsevier B.V. All rights reserved.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据