B, Al and Si doping of fullerene-C60 and the limits of selective drug delivery assessments of ifosfamide: A DFT approach

Abstract

Selective drug delivery studies using fullerene-based systems have become an important research field. In the framework of this study, theoretical calculations based on the density functional theory, and the controlled and selective delivery trials of boron, silicon and aluminium decorated fullerene-C60 were investigated. The structural and reactivity properties along with some important diagnostic vibrational bands of triple doped fullerene-C60 and its interacted form with the ifosfamide drug molecule were examined. It was observed that by decorating the surface of C60 with B, Si and Al dopants, it is possible to produce controlled drug delivery carries with fullerene-C60 nano cages.