Studying Ga and Ge-doped AlP nanotube as a drug carrier for ciclopirox anticancer drug using DFT

• Published in: Computational and theoretical chemistry 2023-03, Vol.1221, p.114025, Article 114025
• Main Authors: Al-Marzook, Farah A., Salam Hussein, Ehab, Kadhim, Mustafa M., Mahdi Rheima, Ahmed, Al-Marjani, Mohammed F., Ahmed Hamza, Thulfeqar, Muhammed Mahdi, Zahra, Adel, Mohaned, Darabinajand, Bahman
• Format: Article
• Language: English
• Subjects: AlP nanotube; Ciclopirox drug; DFT; Drug delivery
• ISSN: 2210-271X
• DOI: 10.1016/j.comptc.2023.114025

[Display omitted] •Potential usage of AlP nanotube is studied for ciclopirox drug delivery by DFT.•Ga and Ge-doped makes the AlP nanotube more applicable for ciclopirox delivery.•A drug release mechanism is proposed based on the low pH.•Ga and Ge-doped AlP nanotube are electronically sensitive to the ciclopirox drug. The impact of Ga and Ge-doping on the ciclopirox (CPX) drug delivery performance of an AlP nanotube (AlPNT) was scrutinized computationally. It was found that the pristine AlPNT was not a good choice for this drug delivery. Doping of the Ga and Ge into the AlPNT increased the adsorption energy of CPX from −8.0 to −26.8 and −29.2 kcal/mol, respectively. The Ge atom considerably contributed to the generation of the virtual orbitals of the Ge-doped AlPNT, which showed that this atom was suitable for nucleophilic attack compared to the Al atoms. Finally, the adsorption performance and capacity of CPX increased after doping Ga and Ge, which made the AlPNT more suitable for drug delivery. A mechanism for drug release was introduced in cancerous tissues, which showed that in cancerous cells with low pH, CPX was significantly protonated, which led to the separation of CPX from the Ge-doped AlPNT.