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

Ali Taha, Mustafa M. Kadhim, Sanarya Thamer Naser, Ali Majdi, Sallal A.H Abdullaha, Safa K. Hachim, Munthir Abdulwahid Abdulhussain and Ahmed Mahdi Rheima

Computer Methods in Biomechanics and Biomedical Engineering, 2024, vol. 27, issue 6, 765-774

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.‎

Date: 2024
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DOI: 10.1080/10255842.2023.2202294

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