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

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

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