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Metal oxide (BeO-MgO-ZnO) nanoclusters as drug delivery systems for isoniazid anticancer drug: a DFT study

The present work evaluates Zn12O12, Mg12O12, and Be12O12 nanostructures in terms of electronic sensitivity and reactivity for isoniazid (IS) based on the density functional theory (DFT) in gaseous and aqueous phases. The findings revealed the significant sensitivity of the Zn12O12 and Mg12O12 nanoclusters to IS in terms of the electronic properties, suggesting the high potential of the nanoclusters in IS drug adsorption. The complexes under study were found to have high energetic desirability, particularly in an aqueous medium. The UV-Vis electronic spectra demonstrated a red shift of the complexes to lower energy levels. The analysis of atoms and molecules (AIM) was carried out to further understand the binding characteristics of the drug and nanoclusters. Zn12O12 and Mg12O12 were found to have high carriage potentials in IS delivery. GRAPHICAL ABSTRACT