Investigation of structural engineering on the adsorption of thioguanine drug by ZnO nanotube: Density functional theory study
- Title
- Investigation of structural engineering on the adsorption of thioguanine drug by ZnO nanotube: Density functional theory study
- Abstract
- Extensive research has been reported on the efficiency of nanomaterials for the targeted delivery of anticancer drugs. This paper exploited density functional theory (DFT) to assess the drug carrier performance of bare and X-doped ZnO nanotubes (X = In, Al, and Ge) toward the thioguanine (TG) anticancer drug. Bare ZnO nanotubes were found to be inefficient for the delivery of TG molecules. The In, Al, and Ge dopants, however, increased the adsorption energy of the ZnO nanotubes from −7.8 to –33.6, −28.5, and −30.8 kcal/mol, respectively. The natural bond orbital (NBO) analysis revealed that the charge transfer was remarkable from the adsorbate to the doped adsorbents. The solvent effects on the adsorption energy were studied in an aqueous medium. The adsorption energy of the In-doped ZnO nanotubes declined from –33.6 to −21.4 kcal/mol. It was concluded that X-doped ZnO nanotubes are promising carriers of TG drug molecules.
- Scientific Type
- غير معروف
- Journal volume
- Volume 1238
- Collaboration type
- مشترك
- Publish Date
- June 3, 2024
- Participated Universities (Publication)
-
Alnoor University
- Scopus status
- In Scopus
- Scopus index year
- 2 024
- Scopus quarter
- 2
- Scopus citation score
- 4.199999809
- Clarivate status
- In Clarivate
- Clarivate index year
- 2 024
- Clarivate impafact
- 2.200000048
- Pub. Med. status
- Not In PubMed
- Author (Publication)
- سعود خليل إبراهيم محمود
- Journal (Publication)
- Computational and Theoretical Chemistry
- Publisher (Publication)
-
Elsevier
- ISSN
- 2210-271X
- Country (Publication)
-
Netherlands
- Country type
- عالمية
- College (Publication)
-
College of Health and Medical Technologies
- Departement (Publication)
-
Department of Anesthesia Techniques