Computational study of the interaction of naproxen an‎d sszfasalazine drugs with silicon carbide (SiC) an‎d boron nitride (BN) nanocavities in the gas an‎d solvent phases.

1/1/1900 12:00:00 AM

Controlled drug delivery an‎d targeted release are critical components in enhancing the efficacy of cancer therapies. The effective application of naproxen an‎d sulfasalazine (SSZ), two therapeutics with proven anticancer activity, requires the use of stable, biocompatible, an‎d efficient nanocarriers. In this study, the interactions of these drugs with fullerene-like boron nitride (BN) an‎d silicon carbide (CSi) nanocages—including B30N30, B35N35, C30Si30, an‎d C35Si35—were investigated in both gaseous an‎d aqueous phases using density functional theory (DFT) at the mPW1PW91/cc-PVDZ level. The optimized geometries of the drugs, nanocages, an‎d their complexes were analyzed alongside adsorption energy, frontier molecular orbitals (FMO), chemical potential, global hardness an‎d softness, AIM topological parameters, non-covalent interactions (NCI), independent gradient model (IGM), an‎d optical properties in the UV-Vis an‎d infrared regions. The results revealed that replacing the gaseous environment with an aqueous one significantly increases the dipole moments of both drugs an‎d nanocages, indicating a strong dependence of interaction intensity on the dielectric constant of the medium. Moreover, a blue shift was observed in the UV-Vis spectrum of naproxen–BN complexes under aqueous conditions, whereas naproxen–CSi complexes showed a red shift. Overall, C30Si30 in the aqueous phase demonstrated the most favorable characteristics, including strong binding affinity an‎d desirable electronic properties, making it a promising can‎didate for targeted an‎d controlled drug delivery to cancerous tissues

ناپروكسن , سولفاسالازين

Naproxen , sulfasalazine

ashraf sadat ghasmi

seed morteza mosavi khoshdel