چكيده به لاتين
The new drug delivery systems have been developed to enhance the effectiveness, control the dosage of used medicine and also reduce the side effects of drugs.
To date, nanotubes have gained significant attention for drug delivery and they offer a number of advantages which suggest that they may provide an improved result. Namely, they have a larger inner volume which allows more drug molecules to be encapsulated, and they have distinct inner and outer surfaces for functionalization.
Due to the importance of drug delivery, especially targeted drug delivery, for cancer treatment, in the first section of this study؛ encapsulation of Gemcitabine as an anticancer drug and Carbon nanotubes with different diameters is studied. The appropriate diameter of nanotube for transportation and maintaining of drugs has been studied using molecular dynamics simulations.
According to the calculated interaction energy of Gemcitabine with the nanotubes, it was is understood that gemcitabine encapsulated within all three nanotubes.
By increasing the diameter of the nanotube, the interaction between the drug and nanotube is reduced. So Gemcitabine, in the carbon nanotube with the largest diameter is not inserted.
In the second section, by molecular dynamics simulations, Carbon nanotubes with smaller and suitable diameters were are used as a release agent for encapsulated gemcitabine within nanotubes.
By increasing the diameter of nanotube which is used to encapsulated drug, the diameter of releasing agent is increased and for the case of release process, results show that
that GMC can be expelled from CNT completely due to strong interaction between nanotubes.
Keywords: Cancer, Carbon nanotube, Molecular Dynamics Simulations, Encapsulation of drug, Release of drug.
