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

Author

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

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.‎

Suggested Citation

  • Ali Taha & Mustafa M. Kadhim & Sanarya Thamer Naser & Ali Majdi & Sallal A.H Abdullaha & Safa K. Hachim & Munthir Abdulwahid Abdulhussain & Ahmed Mahdi Rheima, 2024. "A density functional theory study on the potential application of Ni and Co doped ZnO nanosheets as a carrier for ciclopirox anticancer drug," Computer Methods in Biomechanics and Biomedical Engineering, Taylor & Francis Journals, vol. 27(6), pages 765-774, April.
    • Handle: RePEc:taf:gcmbxx:v:27:y:2024:i:6:p:765-774
    DOI: 10.1080/10255842.2023.2202294
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