Interaction of a synthetic bio-relevant drug-molecule with C24 and B12N12 fullerene: A first-principles quantum chemical investigation

This research deals with the interaction of a synthetic bio-relevant drug-molecule with fullerene like nanocages specifically C24 and B12N12 to explore their potential as carrier in drug delivery systems. The efficacy of C24 and B12N12 nanocages as an effective drug carrier has been investigated by computing electronic and geometrical properties along with adsorption energies in different possible configurations. The ab initio calculations have been performed at DFT/B3LYP/6-31G(d, p) level of theory. The adsorption energy for the target molecule over the surface of C24 nanocage in the most favorable configuration has been calculated to be-1.324 kcal/mol. However, the target molecule when adsorbs over the surface of B12N12 nanocage then its adsorption energy is-20.659 kcal/mol for the most favorable configuration in the gas phase, which suggests that B12N12 nanocage can be used as an effective drug carrier for target molecule. In contrast, C24 nanocage due to its low value of adsorption energy cannot be used as a drug carrier for the target molecule. We have computed various electronic properties viz HOMO-LUMO energy gap, Fermi level and work function. Moreover, the effect of aqueous media on these electronic properties and adsorption energy has been explored.