Zahra Khatti
1, Seyed Majid Hashemianzadeh
2, Seyed Ali Shafiei
3*1 Department of Chemistry, Iran University of Science and Technology, Tehran, Iran.
2 Molecular Simulation Research Laboratory, Department of Chemistry, Iran University of Science and Technology, Tehran, Iran.
3 Neurology and Neuroscience Research Center, Qom University of Medical Sciences, Qom, Iran.
Abstract
Purpose:
Drug delivery has a critical role in the treatment of cancer, in particular,
carbon nanotubes for their potential use in various biomedical devices and
therapies. From many other materials which could be more biocompatible and
biodegradable and which could form single-walled nanotubes, silicon carbide was
selected.
Methods:
To compare two drug delivery systems based on single-walled nanotubes,
molecular dynamic simulations were applied and encapsulation behavior of the
drug carboplatin was investigated inside the silicon carbide nanotube and the
carbon nanotube.
Results:
Localization of the carboplatin inside the nanotubes
indicated that the carboplatin moves throughout the
tubes and possesses a greater probability of finding the drug molecule along
the nanotubes in the first quarter of the tubes. The energy analysis
exhibited the lowest free energy of binding belongs to the encapsulation of the
drug carboplatin in the silicon carbide nanotube, about -145 Kcal/mol.
Conclusion: The results confirmed that the silicon carbide
nanotube is a more suitable model than the carbon nanotube for drug delivery
system based on nanotubes as a carrier of platinum-based anticancer drugs.