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Research Article | Open Access

Simulation Study of Li Doped Carbon Nanotube as a Carrier System for Aspirin in Aqueous Media

Ketabi Yasaman1, Ketabi Sepideh2( )
Shahid Beheshti University of Medical Science, Tehran, Iran
Department of Chemistry, East Tehran Branch, Islamic Azad University, Tehran, Iran
Show Author Information

Abstract

Potential application of CNT in medical science is the essence of this research. Interaction of CNT and Li doped CNT with Aspirin as a drug was studied in gas phase and in aqueous solution. Aspirin anion and neutral Aspirin were considered in physiological media. Each species was first modeled by quantum mechanical calculations, and then their properties in aqueous solution were studied by applying Monte Carlo simulations. The results of density functional calculations in gas phase show that only Li doped CNT can interact with Aspirin. Computation of solvation free energies in water showed that solubility of the complexes of Aspirin species with Li doped CNT was larger than CNT. Enhancement of the solubility of CNT improves the medicinal applications of these materials. Calculation of complexation free energies indicated that only Li doped CNT produce the stable complex in aqueous solution. So CNTLi can be appropriate system as a possible effective drug transporter for Aspirin delivery.

Keywords

DFTAspirinCNTCNTLiSolvation free energyMC simulation

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Nano Biomedicine and Engineering
Volume 7 Issue 1,
March 2015
Pages 20-27
DOI: 10.5101/nbe.v7i1.p20-27
Cite this article:
Yasaman K, Sepideh K. Simulation Study of Li Doped Carbon Nanotube as a Carrier System for Aspirin in Aqueous Media. Nano Biomedicine and Engineering, 2015, 7(1): 20-27. https://doi.org/10.5101/nbe.v7i1.p20-27

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Received: 09 February 2015
Accepted: 10 April 2015
Published: 17 April 2015
© 2015 Yasaman Ketabi and Sepideh Ketabi.

This is an open-access article distributed under the terms of the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original author and source are credited.
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