期刊
APPLIED SURFACE SCIENCE
卷 475, 期 -, 页码 666-675出版社
ELSEVIER
DOI: 10.1016/j.apsusc.2018.12.273
关键词
Boron nitride oxide nanosheets; Therapeutic agents; Time-dependent density functional theory; Molecular dynamics
类别
资金
- University of Franche-Comte
We studied the behavior of doxorubicin (DOX; an anticancer drug) molecules loaded on a boron nitride oxide nanosheet (BNO-NS) using the density functional theory (DFT), time-dependent density functional theory (TDDFT), and molecular dynamic (MD) simulation methods. We found that DOX molecules in pi-pi or covalent interaction with BNO-NS preserve their optical properties in water. Moreover, the BNO-NS vector allowed stabilizing the DOX molecules on a cellular membrane contrary to isolated DOX that randomly moved in the solvent box without any interaction with the cell membrane. From these results, we conclude that hydrophilic BNO-NS represents a good candidate for DOX molecule transport and stabilization near a cell membrane. In this drug delivery system, the choice of BNO-NS as nanovector is important because it allows delivering an elevated therapeutic dose directly on the cancer cell target without hindrance of the DOX payload.
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