期刊
JOURNAL OF MOLECULAR MODELING
卷 26, 期 6, 页码 -出版社
SPRINGER
DOI: 10.1007/s00894-020-04410-8
关键词
Graphene oxide; Boron nitride oxide nanosheets; Ciprofloxacin; Time-dependent density functional theory; Molecular dynamics
类别
资金
- University of Franche-Comte
- GENCI-IDRIS [2017-[A0010810075]]
Reactions between the antibacterial fluoroquinolone agent ciprofloxacin (CIP) and organic hydrophilic nanoflakes (graphene oxide and boron nitride oxide) have been studied in aqueous medium using density functional theory (DFT), time-dependent density functional theory (TD-DFT), and molecular dynamics (MD) simulations. We found that CIP molecules in pi-pi electron donor-acceptor (EDA) reaction preserve their optical properties in water when adsorbed on hydrophilic nanoflakes. Moreover, MD calculations aimed at studying the diffusive translocation of CIP to lipid membrane showed that the choice of the hydrophilic nanovectors is primordial to stabilize the molecule on the cellular membrane and improve cytotoxic effects.
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