Density functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers
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Tarih
2024
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
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.
Açıklama
Anahtar Kelimeler
Molecular communication, Nano drug delivery, Sensing function, Structural characterization
Kaynak
Computational and Theoretical Chemistry
WoS Q Değeri
Q3
Scopus Q Değeri
Q2
Cilt
1237
