An enhanced adsorption of paracetamol drug using the iron-encapsulated boron carbide nanocage: DFT outlook

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dc.authoridMaaliw III, Renato Racelis/0000-0002-7310-2708
dc.authorid, Al-Zahrawi University College/0009-0006-0211-3887
dc.contributor.authorSaadh, M. J.
dc.contributor.authorAbdulraheem, M. N.
dc.contributor.authorAhmed, H. H.
dc.contributor.authorMohammed, S. J.
dc.contributor.authorAlwan, M.
dc.contributor.authorAli, A. Y.
dc.contributor.authorKarimov, D. A.
dc.date.accessioned2025-03-17T12:27:24Z
dc.date.available2025-03-17T12:27:24Z
dc.date.issued2024
dc.departmentTarsus Üniversitesi
dc.description.abstractBy various importance of paracetamol (PMOL) drug adsorption from environmental issues to drug overdose abasement, the current work was done to recognize the capability of an iron-encapsulated boron carbide (FBC) nanocage for working as a suitable adsorbent. Density functional theory (DFT) calculations were performed to stabilize the structures for being analyzed regarding the structural and electronic features. Accordingly, the results indicated a higher strength of formation for the PMOL@FBC complex in comparison with the PMOL@BC complex. Additionally, the variations of molecular orbital features indicated a higher sensitivity of detection of PMOL substance by the assistance of FBC nanocage. As a final remark, this claim the iron-encapsulation yielded an enhanced boron carbide nanocage for better adsorbing the paracetamol drug was affirmed by both of structural and electronic analyses revealing the importance of iron-encapsulation for approaching a better result of PMOL drug adsorption by the assistance of FBC nanocage.
dc.identifier.doi10.1016/j.comptc.2023.114421
dc.identifier.issn2210-271X
dc.identifier.issn1872-7999
dc.identifier.scopus2-s2.0-85179108399
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.comptc.2023.114421
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2210
dc.identifier.volume1231
dc.identifier.wosWOS:001159716100001
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/openAccess
dc.snmzKA_WOS_20250316
dc.subjectBoron carbide
dc.subjectDrug detection
dc.subjectMolecular adsorption
dc.subjectNanocage
dc.subjectParacetamol
dc.titleAn enhanced adsorption of paracetamol drug using the iron-encapsulated boron carbide nanocage: DFT outlook
dc.typeArticle

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