Investigation of the Pristine and Functionalized Carbon Nanotubes as a Delivery System for the Anticancer Drug Dacarbazine: Drug Encapsulation |
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| Authors: | Halimeh Mirsalari Afsaneh Maleki Heidar Raissi Azim Soltanabadi |
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| Institution: | 1. Department of Chemistry, Omidiyeh Branch, Islamic Azad University, Omidiyeh, Iran;2. Chemistry Department, University of Birjand, Birjand, Iran;3. Department of Physical Chemistry, Faculty of Chemistry, Razi University, Kermanshah. Iran |
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| Abstract: | Carbon Nanotubes (CNTs) have been used as the systems in drug delivery due to their exceptional physical and chemical properties. In this study, the adsorption of an anticancer drug Dacarbazine (DAC) into the inner and outer surface of pristine and Functionalized Carbon Nanotubes (FCNTs) with four carboxylic acid groups was investigated in aqueous solution using the Molecular Dynamics (MD) simulations. Our simulation results showed that in spite of the adsorption of drug molecules on the outer sidewall of pristine and functionalized nanotubes, the spontaneous encapsulation of DAC molecule into the cavity of CNTs and FCNTs is observed. The simulations show that the arrangement of the DAC molecule into the CNTs and FCNTs is controlled by π-π interactions. |
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| Keywords: | Functionalized carbon nanotube Dacarbazine Anticancer Drug molecular dynamics simulation spontaneous encapsulation adsorption |
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