Encapsulation efficiency of single-walled carbon nanotube for Ifosfamide anti-cancer drug

Abstract

The encapsulation efficiency of (10,10) armchair single-walled carbon nanotubes as a nanovector for Ifosfamide anti-cancer drug has been investigated. (10,10) armchair single-walled carbon nanotube was selected because of larger inner volume for encapsulation, distinct inner and outer surfaces for functionalization and penetration possibility into cells or cell nucleus. Moreover, the adverse side effects of Ifosfamide can be reduced by single-walled carbon nanotubes. A complete understanding of the encapsulation process of drug molecules into carbon nanotubes is necessary for drug delivery development. All possible stable conformers of the drug have been investigated through geometry optimizations at the B3LYP/6-31G**level of theory by using the Gaussian 09 suite of programs and then encapsulation of the most stable conformer has been studied. Results show that the Ifosfamide drug molecule can be encapsulated into the internal cavity of armchair single-walled carbon nanotube. The corresponding adsorption energy is −3.87 eV. Furthermore, the effects of encapsulation on the electronic properties of the carbon nanotube such as equilibrium distances, HOMO–LUMO energy gap and DFT based descriptors have been also probed. Quantum mechanical calculations of encapsulation verify that a single-walled carbon nanotube could adsorb an Ifosfamide molecule spontaneously via the chemisorption process.