title: Protein-protein interactions between SWCNT/chitosan/EGF and EGF receptor: a model of drug delivery system.
abstract: 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, 50 ns 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 (EGFR·EGF-CS-SWCNT-Drug complex), and compared to the EGFR·EGF 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.
authors.affiliation: a NANOTEC, National Science and Technology Development Agency (NSTDA) , Pathum Thani , 12120 , Thailand.
authors.forename: Chompoonut
authors.initials: C
authors.lastname: Rungnim
authors.affiliation: b Department of Biochemistry, Faculty of Science , Chulalongkorn University , Bangkok , Thailand.|c PhD Program in Bioinformatics and Computational Biology, Faculty of Science , Chulalongkorn University , Bangkok , Thailand.
authors.forename: Thanyada
authors.initials: T
authors.lastname: Rungrotmongkol
authors.affiliation: d Department of Chemistry, Faculty of Science , Chiang Mai University , Chiang Mai 50200 , Thailand.
authors.forename: Nawee
authors.initials: N
authors.lastname: Kungwan
authors.affiliation: e Computational Chemistry Unit Cell, Department of Chemistry, Faculty of Science , Chulalongkorn University , Bangkok 10330 , Thailand.
authors.forename: Supot
authors.initials: S
authors.lastname: Hannongbua
mesh_terms: D001665:Binding Sites; D048271:Chitosan / Q000737:chemistry* / Q000378:metabolism; D004337:Drug Carriers; D016503:Drug Delivery Systems; D004815:Epidermal Growth Factor / Q000737:chemistry* / Q000378:metabolism; D066246:ErbB Receptors / Q000737:chemistry* / Q000378:metabolism; D006860:Hydrogen Bonding; D008958:Models, Molecular; D008968:Molecular Conformation; D062105:Molecular Docking Simulation; D056004:Molecular Dynamics Simulation; D037742:Nanotubes, Carbon / Q000737:chemistry*; D011485:Protein Binding; D013329:Structure-Activity Relationship
chemical_list: D004337:Drug Carriers; D037742:Nanotubes, Carbon; D004815:Epidermal Growth Factor; D048271:Chitosan; D066246:ErbB Receptors
keywords: chitosan-modified carbon nanotube; drug delivery system; epidermal growth factor receptor-targeted agent; molecular dynamics