Adsorption of Doxorubicin Anti-Cancer Drug on the Functionalized Carbon Nano Tube A Molecular DynamicsSimulation

The aim of this study is to investigate the adsorption properties of doxorubicin (DOX) molecule as an anticancerdrug on the functionalized carbon nanotube (CNT) in a molecular scale. Molecular dynamics simulation is appliedto achieve this goal. Functionalized single walled carbon nanotube with carboxylic group in aqueous solution is selectedas adsorbent. Results show that doxorubicin adsorption on the functionalized CNT is faster than its adsorption on thepristine CNT. Also, the adsorption energy of DOX molecule on the functionalized CNT is higher than that on the pristineCNT. This is may be because of the electrostatic interactions between charged carboxylic group of CNT and variousfunctional groups of DOX molecule; while the only interaction between DOX and pristine CNT is π-π stacking withcarbon nanotube and aromatic rings of the drug.

Keywords:

Functionalized Carbon nanotube , Doxorubicin , Anti-cancer drug , Molecular dynamics simulation , Adsorption