Item
Publication
Density functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers
- Title
- Density functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers
- Abstract
- An iron-doped nanocage (FeC22) was assessed in this work based on density functional theory (DFT) calculations to work as a carrier of allopurinol (ALP) drug during its adsorption. The structural and electronic specifications were evaluated to analyze the formation of ALP@FeC22 conjugation yielding A1, A2, and A3 configurations with different featured properties. The existences of O…Fe, N…Fe, and H…C interactions were found for the conjugation formation in a physical non-covalent mode, in which the collaboration of N…Fe and H…C interactions yielded the strongest A3 conjugation with −49.31 kcal/mol strength. Interactions details also confirmed the formation of such strong conjugation. The electronic specifications based on the dominant frontier molecular orbitals showed measurable variations of features from the parental nanocage to the conjugation and also among the configurations. Finally, the FeC22 nanocage was proposed as a possible carrier of ALP by the formation of ALP@FeC22 conjugation for a smart drug delivery platform.
- Scientific Type
- غير معروف
- Journal volume
- Volume 1237
- Collaboration type
- مشترك
- Publish Date
- May 25, 2024
- Participated Universities (Publication)
-
Alnoor University
- Scopus status
- In Scopus
- Scopus index year
- 2 024
- Scopus quarter
- 2
- Scopus citation score
- 4
- Clarivate status
- In Clarivate
- Clarivate index year
- 2 024
- Clarivate impafact
- 2.200000048
- Pub. Med. status
- Not In PubMed
- Author (Publication)
-
زهراء صباح غانم سعدالله
- Journal (Publication)
- Computational and Theoretical Chemistry
- Publisher (Publication)
-
Elsevier
- ISSN
- 2210-271X
- Country (Publication)
-
Netherlands
- Country type
- عالمية
- College (Publication)
-
College of Pharmacy
- Departement (Publication)
-
Department of Pharmacy
- Resource class
- Publication
- Item sets
- Publications