Fullerenes C30, C30-B, C30-N for clonidine carriers: DFT study

Abstract

Fullerenes, a form of carbon allotropes, have garnered increasing interest in biomedical research due to their exceptional physical and chemical properties. These spherical nanomaterials can be modified to improve their solubility and adsorption energy through their functionalization process, which makes them suitable for use in drug delivery and release. This study examines structural characteristics, the bonding interaction and electronic properties, including density of states (DOS) and Bader charge analysis, for fullerenes C30, C30-B, and C30-N in their interaction with the clonidine drug. The calculations were performed using the Density Functional Theory (DFT) with the Vienna Ab initio Simulation Package (VASP).