Exploring the potential use of pristine and metal-encapsulated B36N36 fullerenes in delivery of β-lapachone anticancer drug: DFT approach

Abstract

Motivated by earlier experimental and theoretical studies on the potential of different nanostructures for drug delivery, the application of B36N36 fullerene is explored as a drug delivery system for anti-cancer β-Lapachone drug based on the dispersion-corrected density functional theory calculations. Results indicate that this fullerene can carry up to six drugs with binding energy per β-Lap of −7.8 kcal/mol in water phase. Furthermore, the influence of alkali or alkaline earth metals (AAM) encapsulation inside the B36N36 fullerene on the β-Lap adsorption performance is studied. The binding energies per β-Lap for AAM-B36N36 endohedral fullerenes are found to be larger than pristine B36N36 in gas and water phases. Therefore, the AAM encapsulation inside the fullerene enhance the adsorption performance of fullerene toward β-Lap adsorption. The desorption mechanisms are examined through pH-dependent and photochemical mechanism of light-triggered. Results indicate that the drug release could be simply occurred in the cancer cells upon protonation is plausible, especially for B36N36 and K-encapsulated B36N36 carries. Obtained data might be helpful for development of boron nitride-based nanocarriers in nanomedicine domain.