Zinc oxide nanosheet as a career to various anticancer drugs delivery by utilizing DFT method

Abstract

Zinc oxide nanosheet (ZnONS) is a promising road to deliver numerous anticancer drugs (5-FU, 6-MP, GB, and CP) in the human body. The electronic properties of the anticancer drugs/ZnONS studied by using DFT method, which implemented in the quantum espresso package. Our finding shown that ZnONS has a semiconductor behavior. Interestingly, the electronic band gap of the 5-FU/ZnONS and GB/ZnONS is decreased, but they still have semiconductor behaviors. For 6-MP/ZnONS, it is increased and converted to n-type semiconductor for CP/ZnONS structure. According to acquired findings, the complex structures became more stable and lower reactive due to the total energy of these complex structures is increased compared to pristine ZnONS. We detected that the adsorption of the 6-MP, GB, and CP on the ZnONS is moderate chemisorption and physisorption for 5-FU on the ZnONS, successively. All complex structures are required higher excitation energy to transfer an electron due to the chemical hardness of all complex structures is decreased, but the 6-MP/ZnONS structure has the opposite behavior. There is a weak interaction between ZnONS and (5-FU, 6-MP, and GB) and good interaction between the ZnONS and CP due to the electrophilic of these structures has lower and higher value, respectively. Concisely, ZnONS considered the greatest substrate to carry CP anticancer drug compared to other anticancer drugs.