Investigation of the detection of Thioguanine anti-cancer drug by using of X12O12 (X = mg, Zn) nanocage

Nanomaterials play a vital role in pharmaceutical research, particularly in cancer treatment like Thioguanine (TG). This study aimed to investigate how sensitive MgO and ZnO nanocages are in detecting TG through application of density functional theory (DFT). Various analyses have been executed, including examinations of sensor mechanism, non-covalent interactions (NCI), natural bond orbitals (NBO), frontier molecular orbitals (FMOs), and adsorption energy (E_ads). Nitrosourea adsorption on ZnO demonstrates the highest E_ads values at −53.98 kcal/mol, whereas MgO complexes exhibit lower E_ads. Energy gaps (E_g) of MgO and ZnO decline from 6.76 eV and 5.98 eV, respectively, compared to bare nanocage, revealing potential for utilizing these cages in Thioguanine detection. Analysis of frontier molecular orbitals indicates that 6 m-ZnO@TG complex exhibits the smallest E_g at 2.33 eV among all designed complexes. Additionally, recovery time of TG from MgO nanocages is notably shorter compared to ZnO nanocages. Topological analysis suggests a non-covalent interaction between ZnO and MgO nanocages. Furthermore, electrical conductivity values rise following the adsorption process. ZnO complex exhibits the highest electrical conductivity. Sensor mechanism demonstrates heightened sensitivity in ZnO complexes attributed to their narrow energy gaps. Consequently, ZnO stands out as a promising candidate for detecting TG and as a delivery system for TG in cancer treatment.