Investigating the adsorption potential and sensitivity of pristine along with carbon, boron, and nitrogen substituted hetero-nanocages towards azacitidine drug

Abstract

The use of nanomaterials as carriers for the delivery of a diverse array of anticancer drugs and their application as effective sensors in clinical environments has been steadily growing as a result of advancements in nanoscience. Using density functional theory at the B3LYP-D3/6-31G(d,p) level, this study made a comparative adsorption efficiency assessment of pure C24 and B12N12 nanocages along with some of their hetero-counterpart nanocages toward the anticancer drug azacitidine. Out of the nanostructures that were examined in this study, B6C6N12 nanocage appeared as the most prominent adsorbent by developing drug delivery conjugated structure that demonstrates the highest degree of stability in adsorbing the azacitidine, making it most suitable for transportation or detection purposes in both gaseous and aqueous environments. The confirmation of the interaction between the azacitidine and the adsorbents is further supported by examining frontier molecular orbitals, natural bond orbital, quantum theory of atoms in molecules, and non-covalent interaction analysis. The simulation of ultraviolet–visible spectra was performed for all systems to assess the feasibility of using ultraviolet–visible spectroscopy to track and monitor the binding of azacitidine to the suggested adsorbents. The findings presented here open up endless possibilities for these nanocages as drug delivery and detection systems of nanomedicine.