A Density Functional Theory Investigation of the Surface Interaction of Propofol Drug With Silicon Decorated C60 Fullerene

Abstract

The fullerenes and their derivatives have been widely used for the purpose of drug delivery and sensor applications lately. Within the fullerene family, C60 appears as the most important one due to its versatile physical and chemical properties. Propofol is an important anesthetic drug with reduced cardiovascular risk. In the framework of this study, adsorption properties, the nature of interaction, some important electronic properties including chemical hardness and electrophilicity index of propofol and silicon decorated C60 system were examined. The interaction was also monitored by examining the vibrational spectroscopic changes at the hydroxyl edge of propofol molecule. It was observed that propofol is strongly adsorbed from the hydroxyl site to silicon doped fullerene cage and the complex system became more reactive following the adsorption.