Efficient carriers for anticancer 5-fluorouracil drug based on the bare and M−encapsulated (M = Na and Ca) B40 fullerenes; in silico investigation

Abstract

In this work, density functional theory (DFT) calculations are being made to investigate the interaction between the 5-fluorouracil (FU) anticancer drug with the bare and M−encapsulated (M = Na and Ca) all-boron B40 fullerenes. Our results reveal that the FU drug remarkably interacts with both bare and encapsulated fullerene. The electronic structure of the fullerenes is significantly affected via interaction with the FU drug molecule. The decrease of the energy gap of the stable complexes can be used as a chemical signal for determining the FU drug adsorption. The adsorption of six fluorouracil molecules on the top of the Na and Ca encapsulated B40 shows greater adsorption energy than bare fullerene in the gas and water phases. Also, the high dipole moments are found for the considered complexes in the water phase. Consequently, Na@B40 and Ca@B40 are introduced as promising innovative candidates for drug delivery of the Fu molecule due to their strong adsorption energies and great solubility in the polar medium. The results might open new windows in the nanomedicine domain.