Journal of Biomolecular Structure and Dynamics, ( ISI ), Volume (1), No (1), Year (2015-9) , Pages (1-9)

Title : ( Molecular Dynamics Simulation of Doxorubicin Adsorption on a Bundle of Functionalized CNT )

Authors: akram sadat izadyar , Nafishe Farhadian , Naser Chenarani ,
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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. MD simulations are performed for both separated systems containing a single-wall carbon nanotube 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.

Keywords

, Functionalized Carbon nanotube; Doxorubicin anti-cancer drug; Molecular dynamics simulation; Drug loading,
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@article{paperid:1053835,
author = {Izadyar, Akram Sadat and Farhadian, Nafishe and Naser Chenarani},
title = {Molecular Dynamics Simulation of Doxorubicin Adsorption on a Bundle of Functionalized CNT},
journal = {Journal of Biomolecular Structure and Dynamics},
year = {2015},
volume = {1},
number = {1},
month = {September},
issn = {0739-1102},
pages = {1--9},
numpages = {8},
keywords = {Functionalized Carbon nanotube; Doxorubicin anti-cancer drug; Molecular dynamics simulation; Drug loading; Isotherm},
}

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%0 Journal Article
%T Molecular Dynamics Simulation of Doxorubicin Adsorption on a Bundle of Functionalized CNT
%A Izadyar, Akram Sadat
%A Farhadian, Nafishe
%A Naser Chenarani
%J Journal of Biomolecular Structure and Dynamics
%@ 0739-1102
%D 2015

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