A theoretical study on the pure and doped ZnO nanoclusters as effective nanobiosensors for <b>5‐</b>fluorouracil anticancer drug adsorption

Abstract The electronic sensitivity and effectiveness of the pristine, Fe,‐ Mg‐, Al‐ and Ga‐doped ZnO nanoclusters interacted with 5‐fluorouracil (5‐FU) anticancer drug are theoretically investigated in the gas phase using the B3LYP/wB97XD density functional theory calculations with LANL2DZ basis set. It is concluded that 5‐FU adsorption on the doped nanoclusters has relatively higher adsorption energy as compared with the pristine zinc oxide. A number of thermodynamic parameters, such as band gap energy ( E g ), adsorption energy ( E ad ), molecular electrostatic potential, global hardness ( η ) and density of electronic states, are attained and compared. Also, calculated geometrical parameters and electronic properties for the studied systems indicate that Mg‐ and Ga‐doped Zn 12 O 12 present higher sensitivity to 5‐FU compared with the pristine nanocluster. Theoretical results reveal that adsorption of 5‐FU on the doped nanoclusters is influenced by the electronic conductance of the nanocluster. Therefore, Mg‐ and Ga‐doped ZnO can be considered as promising nanobiosensors for detection of 5‐FU in medicine.

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