Theoretical investigation of mercaptopurine drug adsorption on metal oxide nanoclusters: Perspective from drug delivery · Alnoor Digital Repository

Title: Theoretical investigation of mercaptopurine drug adsorption on metal oxide nanoclusters: Perspective from drug delivery
Abstract: The authors of this work examine the electrical reactivity and sensitivity of nanostructures made of Zn12O12, Mg12O12, and Be12O12 to mercaptopurine (MP) in both gaseous and aqueous forms. They do their analysis using the density functional theory (DFT). The results show that the electrical characteristics of Zn12O12 and Mg12O12 nanoclusters are particularly sensitive to MP, suggesting that these nanoclusters may be a promising candidate for adsorption of this drug.
The drug adsorption levels were ranked as MP/Zn12O12 (−37.54 kcal mol−1) > MP/Mg12O12(−29.87 kcal mol−1) > MP/Be12O12 (−22.42 kcal mol−1). In particular, in aqueous solutions, the compounds that were investigated shown great energetic attractiveness. The complexes’ electronic spectra from the UV–Vis examination showed a shift towards lower energy levels, which could imply a high binding affinity. To gain further insight into the drug and nanocluster binding characteristics, an analysis of atoms and molecules (AIM) was performed. The results revealed that Zn12O12 and Mg12O12 have the potential to efficiently transport MP for drug delivery purposes.
Scientific Type: غير معروف
Link: https://www.sciencedirect.com/science/article/abs/pii/S1387700324012218
Journal volume: Volume 170-nu 113234
Collaboration type: مشترك
Publish Date: October 2, 2024
Participated Universities (Publication): Alnoor University
Scopus status: In Scopus
Scopus index year: 2 024
Scopus quarter: 2
Scopus citation score: 5.5
Clarivate status: Not In Clarivate
Pub. Med. status: Not In PubMed
Author (Publication): اية محمد ضياء يونس سليمان
Journal (Publication): Inorganic Chemistry Communications
Publisher (Publication): Elsevier
ISSN: 1387-7003
Country (Publication): Netherlands
Country type: عالمية
College (Publication): College of Pharmacy
Departement (Publication): Department of Pharmacy