Predicting adsorption behavior and anti-inflammatory activity of naproxen interacting with pure boron nitride and boron phosphide fullerene-like cages

[Display omitted] •Adsorption of naproxen upon B12N12 and OH-B12N12 surfaces.•Naproxen significantly interacts with the outer surface of B12N12 fullerene.•Significant changes in electronic and optical features of B12N12 and OH-B12N12. The adsorption of naproxen (NPX) on surface of the boron phosphide (BP) and boron nitride (BN) fullerene-like cages have been studied and discussed by using density functional theory (DFT) and time-dependent density functional theory (TDDFT) calculations. Adsorption results using DFT demonstrated that B12N12 have strong interactions with the carbonyl (-C = O) group of naproxen via covalent bonding, while the interaction of the naproxen through a carbonyl and hydroxyl groups with the B12P12 occurred via electrostatic interactions, suggesting a large desorption time due to a large negative adsorption energy. The effects of hydroxyl (OH) functionalization on the adsorption of NPX via B12N12 has also been investigated. Results reveal that OH functionalization decreases the absolute Eb value of NPX on studied B12N12 fullerene-like cage. Theoretical studies also demonstrated the frequency shifts that is happening because of the adsorption process. The electronic and optical properties of B12N12 and OH-B12N12 in the presence of NPX are significantly sensitive. Interaction results demonstrated that B12N12 with H-donor functional groups such as –OH was effective for the delivery of naproxen as it leads to an increased dipole moment with weak binding energy. The polarity for the NPX loaded OH-B12N12 shows the feasibility of ameliorating the situation of solubility desirable for drug delivery systems in biological devices. Through the analysis of molecular docking, it was found that NPX loaded OH-B12N12 is potent inhibitors of TNF-α receptor and IL-1 receptor targets compared to B12N12 and B12P12 systems.