B12Y12 (Y: N, P) fullerene-like cages for exemestane-delivery; molecular modeling investigation

Abstract

The present study aimed to assess the adsorption of Exemestane (Aromasin: AMS) drug on the boron nitride (B12N12) and boron phosphide (B12P12) fullerene-like cages in the solvent (water) and vacuum environments at the PBE/6-311 + G∗∗ and MPW1PW91/6-311 + G∗∗ theoretical levels. AMS drug can adsorbed on the B12N12 and B12P12 fullerene-like cages generally via their CO and C–H groups. The strong adsorption of AMS drug (state II) is observed through a carbonyl involves a σ bond and a π bond involving the 2p orbitals on the boron atoms of the B12N12 in the water environment compared to vacuum environment. Phosphorous substituted doping in the B12N12 has little influence on the adsorption of AMS for both environments. The electronic and structural features of the B12N12 in comparison with B12P12 can be enhanced when AMS drug adsorbed on it. The adsorption of the AMS to the B12N12 changes the polarity of the pure fullerene-like cage as displayed by the calculated dipole moment values. The calculated solvation energies reveal that the solubility of AMS interacting with B12N12 is enhanced to a greater extent compared with the pure one. B12N12 can thus function as a drug delivery carrier in the therapy of postmenopausal patients with advanced breast cancer.