Interaction between doped C-60 fullerenes and piperazine-2,3,5,6-tetraone: DFT simulation

Abstract

Piperazine and tetraone-related compounds are widely used in the drug industry. Heteroatom-doped fullerenes are studied as new types of sensor devices, and medical applications are studied as drug delivery vehicles. In this work, Si- or Al-doped C-60 fullerenes and their interactions with piperazine-2,3,5,6-tetraone (ppto) molecule and some important structural or electronic properties were examined using the density functional theory (DFT). Results indicate that doped C(60 )fullerenes might be used to diagnose the presence of ppto as delivery vehicle and sensor because of their high adsorption energies and change of band gap energies.