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.