Paracetamol Adsorption on C60 Fullerene and Its Derivatives: in Silico Insights

Fullerene-C60 and its heteroatom decorated forms have been widely investigated as drug delivery vehicles and for sensor applications. Further, in the literature carboxylated or carboxylic derivatives of fullerenes have found a special place for biological applications due to their promising water-soluble properties. In the scope of this study, we examined the interaction between paracetamol (acetaminophen) which is a widely prescribed drug to manage acute and chronic pain conditions and C60, silicon doped fullerene (SiC59) and (1,2-methanofullerene C60)-61-carboxylic acid (C60-CH-COOH) using density functional theory calculations. Stability evaluations, electronic and structural properties were carried out by analyzing binding energies, frontier molecular orbitals and natural bond orbitals. It was found that silicon doping on the surface of C60 enhanced the adsorption strength of paracetamol and SiC59 is quite sensitive to the presence of paracetamol drug molecule.