Investigation of single, double and triple boron modified fullerene-C60 for the controlled drug delivery, kinetic stability and sensitivity assessments of tegafur: DFT insights

Controlled and time-extended drug delivery assessments have become an important subject ever since novel nanomaterials appeared in the scene of science. In the scope of this study, taking advantage of density functional theory, the possibility of extended drug release of tegafur drug molecule using single, double and triple boron modified fullerene C60 was investigated. Structural and kinetic stability evaluations and some important diagnostic vibrational bands of B-doped fullerene-C60 and its interacted forms with the tegafur molecule were investigated. It was concluded that by modifying the surface of C60 with the B-dopant atom and using the different interaction sites of tegafur, it is possible to produce different binding energies and recovery times for controlled drug delivery purposes.