A density functional theory study on the potential application of Ni and Co doped ZnO nanosheets as a carrier for ciclopirox anticancer drug

Abstract

The Ni and Co doping effect on the ciclopirox (CPX) drug delivery performance of a ZnO ‎nanosheet (ZnO-NS) was investigated theoretically. Doping Ni and Co metals into the ZnO-NS ‎increased the adsorption energy of CPX from −7.9 to −27.4 and −31.7 kcal/mol, respectively. ‎The CPX adsorption reduced the ZnO-NS gap (Eg) from 3.81 to 3.46 eV, while the CPX ‎adsorption reduced the Eg of the Ni- and Co-doped ZnO-NS from 2.74 and 2.68 eV to 1.87 and ‎‎1.71 eV, respectively. The CPX adsorption performance increased after doping process. A drug ‎release mechanism was introduced in cancerous tissues based on the PH.‎