Investigating the interaction of naproxen with CSi and BN nanocages in gaseous and aqueous environments by DFT calculations

• To introduce a carrier, the interaction of naproxen-BN and -CSi has been evaluated. • Naproxen is adsorbed from the carboxyl group head on the BN or CSi nanocages . • In aqueous medium, the solvent dipole moment has a great effect on the interaction. • The interaction type and the complex stability are measures to evaluate the carrier. • B30N30 was evaluated as the best carrier for the naproxen anticancer drug . Controlled drug transfer and targeted release play an indispensable role in its efficient attack on cancer tissue cells. Effective use of naproxen with proven anti-cancer effects requires a suitable nanocarrier. In this article, the interaction of naproxen with fullerene-shaped nanocages , including B30N30, B35N35, C30Si30, and C35Si35, has been studied in both gaseous and aqueous environments. This study was done based on density functional theory (DFT) calculations at the mPW1PW91 level using the cc-PVDZ basis set. Replacing the gaseous medium with the aqueous one increases the dipole moment of the drug and the nanocages. The intensity of the interaction strongly depends on the dielectric constant of the medium. The interaction geometry of drugs, nanocages or their complexes, the adsorption energy, frontier molecular orbitals (FMO), chemical potential, hardness and softness, AIM topological parameters, non-covalent interactions (NCI), and their optical properties in the ultraviolet–visible and infrared electromagnetic waves ranges were studied. Changing from a gaseous environment to an aqueous one in the case of naproxen-BN complexes causes a blue shift in the UV–Vis spectrum, while in the case of naproxen-CSi complexes, it causes a redshift.