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; Ahmed Mahdi Rheima

doi:10.1080/10255842.2023.2202294

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

Comput Methods Biomech Biomed Engin. 2024 May;27(6):765-774. doi: 10.1080/10255842.2023.2202294. Epub 2023 Oct 2.

Authors

Ali Taha¹, Mustafa M Kadhim², Sanarya Thamer Naser³, Ali Majdi⁴, Sallal A H Abdullaha⁵, Safa K Hachim^{6

7}, Munthir Abdulwahid Abdulhussain⁸, Ahmed Mahdi Rheima⁹

Affiliations

¹ Pharmacy College, Al-Farahidi University, Baghdad, Iraq.
² Department of Dentistry, Kut University College, Kut, Wasit, Iraq.
³ College of Pharmacy, The University of Mashreq, Baghdad, Iraq.
⁴ Department of Building and Construction Techniques Engineering, Al- Mustaqbal University College, Hilla, Iraq.
⁵ Dijlah University College, Baghdad, Iraq.
⁶ College of technical engineering, The Islamic University, Najaf, Iraq.
⁷ Medical Laboratory Techniques Department, Al-Turath University College, Baghdad, Iraq.
⁸ Department of Pharmacy, Mazaya University College, Thi-Qar, Iraq.
⁹ Department of Chemistry, College of Science, Mustansiriyah University, Baghdad, Iraq.

PMID: 37781969
DOI: 10.1080/10255842.2023.2202294

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.‎.

Keywords: Adsorption; ZnO nanosheet; ciclopirox drug; density functional theory; drug delivery; molecular modeling.

MeSH terms

Antineoplastic Agents*
Ciclopirox / pharmacology
Density Functional Theory
Metals
Zinc Oxide*

Substances

Ciclopirox
Zinc Oxide
Metals
Antineoplastic Agents