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

Autor: Taha, Ali, Kadhim, Mustafa M., Naser, Sanarya Thamer, Majdi, Ali, Abdullaha, Sallal A.H, Hachim, Safa K., Abdulwahid Abdulhussain, Munthir, Mahdi Rheima, Ahmed
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Zdroj: Computer Methods in Biomechanics & Biomedical Engineering; May2024, Vol. 27 Issue 6, p765-774, 10p
Abstrakt: 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.‎ [ABSTRACT FROM AUTHOR]
Databáze: Complementary Index