In silico pharmacokinetic and electronic characterization of a fullerene-based nanocarrier for cardiovascular drugs

Abstract

In this work, oxygen-doped C₂₀-O fullerene is investigated through computational simulations based on Density Functional Theory (DFT) using Vienna Ab initio Simulation Package (VASP) as a potential nanocarrier for α-methyldopa (AMD) and acetylsalicylic acid (ASA), two drugs widely used in cardiovascular therapies. The results show that this nanomaterial establishes stable non-covalent interactions with both molecules, mainly through hydrogen bonding and dispersion forces. The stability of the drug–carrier complexes is governed by interactions promoted by the incorporation of the oxygen dopant into the carbon framework, which enhances interactions with the carboxyl groups of the drugs and strengthens adsorption. Furthermore, in silico analyses and estimated recovery times indicate favorable pharmacokinetic profiles, kinetic stability, and regeneration capability of the nanocarrier. These findings highlight the usefulness of integrating complementary DFT-based approaches for the rational design of molecular nanotransport.