期刊
JOURNAL OF MOLECULAR LIQUIDS
卷 262, 期 -, 页码 295-301出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/j.molliq.2018.04.097
关键词
Molecular dynamic simulations; Drug delivery; Single-walled carbon nanotubes; Helix single file
资金
- National Natural Science Foundation of China [21674032, 21503186, 51702073, 61602142]
- Project Grants 521 Talents Cultivation of Zhejiang Sci-Tech University
- Qianjiang Talents Program of Zhejiang Province [QJD1602011]
Carbon nanotubes are potential candidates for drug delivery system (DDS) design due to their capacity to internalize and control the release of molecules. In this work, single-walled carbon nanotubes (SWCNTs) are the high capacity drug carrier under study, and doxorubicin (DOX) is the model drug. Molecular dynamics simulations were performed to investigate the configuration and arrangement of different loading amounts of DOX in SWCNTs. The results show that the orientation and arrangement of DOX molecules can be influenced by drug concentration and by the diameter of the SWCNT. If the diameter of SWCNT is relatively small and there is strong confinement (e.g., in SWCNT (10,10)), DOX molecules prefer to form a single-file helix inside the SWCNT, which suggests that the controlled loading and release of a single drug molecule can be achieved by precise manufacture of SWCNTs with specific diameters, thus overcoming the disadvantage of aggregated DOX structure in solution and reducing chemotherapy dosage. (C) 2018 Elsevier B.V. All rights reserved.
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