Journal
JOURNAL OF BIOMOLECULAR STRUCTURE & DYNAMICS
Volume 34, Issue 9, Pages 1919-1929Publisher
TAYLOR & FRANCIS INC
DOI: 10.1080/07391102.2015.1095114
Keywords
drug delivery system; epidermal growth factor receptor-targeted agent; chitosan-modified carbon nanotube; molecular dynamics
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Funding
- Thailand Research Fund [IRG5780008]
- National Research University Project, Office of Higher Education Commission [WCU-031-AM-57]
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Epidermal growth factor (EGF) was used as the targeting ligand to enhance the specificity of a cancer drug delivery system (DDS) via its specific interaction with the EGF receptor (EGFR) that is overexpressed on the surface of some cancer cells. To investigate the intermolecular interaction and binding affinity between the EGF-conjugated DDS and the EGFR, 50ns molecular dynamics simulations were performed on the complex of tethered EGFR and EGF linked to single-wall carbon nanotube (SWCNT) through a biopolymer chitosan wrapping the tube outer surface (EGFREGF-CS-SWCNT-Drug complex), and compared to the EGFREGF complex and free EGFR. The binding pattern of the EGF-CS-SWCNT-Drug complex to the EGFR was broadly comparable to that for EGF, but the binding affinity of the EGF-CS-SWCNT-Drug complex was predicted to be somewhat better than that for EGF alone. Additionally, the chitosan chain could prevent undesired interactions of SWCNT at the binding pocket region. Therefore, EGF connected to SWCNT via a chitosan linker is a seemingly good formulation for developing a smart DDS served as part of an alternative cancer therapy.
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