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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dc.contributor.authorSaadh, M. J.
dc.contributor.authorMirzaei, M.
dc.contributor.authorGhnim, Z. S.
dc.contributor.authorMosaddad, S. A.
dc.contributor.authorSalem-Bekhit, M. M.
dc.date.accessioned2025-03-17T12:27:24Z
dc.date.available2025-03-17T12:27:24Z
dc.date.issued2024
dc.departmentTarsus Üniversitesi
dc.description.abstractAn 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.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSPD2024R986]
dc.description.sponsorshipM.M. Salem-Bekhit would like to extend his sincere appreciation to the Researchers Supporting Project Number (RSPD2024R986) , King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.comptc.2024.114664
dc.identifier.issn2210-271X
dc.identifier.issn1872-7999
dc.identifier.scopus2-s2.0-85194874222
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2024.114664
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2208
dc.identifier.volume1237
dc.identifier.wosWOS:001249215900002
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofComputational and Theoretical Chemistry
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250316
dc.subjectMolecular communication
dc.subjectNano drug delivery
dc.subjectSensing function
dc.subjectStructural characterization
dc.titleDensity functional theory analyses of an iron-doped nanocage for the adsorption of allopurinol drug towards the development of novel carriers
dc.typeArticle

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