期刊
CHEMICAL PHYSICS LETTERS
卷 550, 期 -, 页码 99-103出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.cplett.2012.08.050
关键词
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资金
- Chulalongkorn University Centenary Academic Development Project (under the Center of Innovative Nanotechnology, Chulalongkorn University)
- Thailand Research Fund [DPG5480002]
- National Research University Project of Thailand, Office of the Higher Education Commission [HR1155A-55]
- Thai Government Stimulus Package 2 under the Project for Establishment of Comprehensive Center for Innovative Food, Health Products and Agriculture [TKK2555]
To investigate the loading of multiple drugs inside single-walled carbon nanotubes (SWCNTs), molecular dynamics simulations were applied to the gemcitabine-SWCNT system with from one to six drug molecules being confined inside the SWCNT cavity. At low drug concentrations (1-4 gemcitabines inside each SWCNT), the pi-pi stacking of two cytosine rings of adjacent gemcitabine molecules caused them to orientate towards each other and move together inside the SWCNT. In contrast, at high drug concentrations (encapsulated gemcitabines >= 5), the close contact of gemcitabines promoted electrostatic interactions through hydrogen bonding rather than the pi-pi stacking interaction from their cytosine rings. (c) 2012 Elsevier B.V. All rights reserved.
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