title: Molecular dynamics simulation of doxorubicin adsorption on a bundle of functionalized CNT.
abstract: In this study, molecular dynamics simulation is used to investigate the adsorption of an anticancer drug, doxorubicin, on bundles of functionalized single-walled carbon nanotubes (SWNTs) in an aqueous solution. Carboxylic group has been selected as the functional group. Molecular dynamics (MD) simulations are performed for both separated systems containing a SWNT bundle and a functionalized carbon nanotube bundle, and results are compared with existing experimental data. MD results show that doxorubicin can be adsorbed on CNTs using different methods such as entrapment within CNT bundle, attachment to the side wall of the CNT, and adsorption on the CNT inner cavity. For functionalized CNT, the adsorption of drugs on the functional groups is essential for predicting the enhancement of drug loading on the functionalized nanotubes. Furthermore, the adsorption behavior of doxorubicin on CNTs is fitted with Langmuir and Freundlich isotherm models. The results show that Langmuir model can predict the adsorption behavior of doxorubicin on CNTs more accurately than Freundlich model does. As predicted by this isotherm model, the adsorption process of doxorubicin on CNTs is relatively difficult, but it can be improved by increasing the functional groups on the CNTs surface.
authors.affiliation: a Chemical Engineering Department, Engineering Faculty , Ferdowsi University of Mashhad , Mashhad 9177948974 , Iran.
authors.forename: Akram
authors.initials: A
authors.lastname: Izadyar
authors.affiliation: a Chemical Engineering Department, Engineering Faculty , Ferdowsi University of Mashhad , Mashhad 9177948974 , Iran.
authors.forename: Nafiseh
authors.initials: N
authors.lastname: Farhadian
authors.affiliation: b Chemical Engineering Department , Amirkabir University of Technology (Tehran Polytechnic) , Tehran 1587504413 , Iran.
authors.forename: Naser
authors.initials: N
authors.lastname: Chenarani
mesh_terms: D000327:Adsorption; D004317:Doxorubicin / Q000737:chemistry*; D008962:Models, Theoretical; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D037742:Nanotubes, Carbon / Q000737:chemistry*; D013696:Temperature
chemical_list: D037742:Nanotubes, Carbon; D004317:Doxorubicin
keywords: doxorubicin anti-cancer drug; drug loading; functionalized carbon nanotube; isotherm; molecular dynamics simulation