Explorations of structural and electronic features of an enhanced iron-doped boron nitride nanocage for adsorbing/sensing functions of the hydroxyurea anticancer drug delivery under density functional theory calculations

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dc.authoridMirzaei, M/0009-0004-4915-9482
dc.authoridMaaliw III, Renato Racelis/0000-0002-7310-2708
dc.contributor.authorSaadh, M. J.
dc.contributor.authorMirzaei, M.
dc.contributor.authorAbdullaeva, B. S.
dc.contributor.authorMaaliw III, R. R.
dc.contributor.authorDa'i, M.
dc.contributor.authorSalem-Bekhit, M. M.
dc.contributor.authorAkhavan-Sigari, R.
dc.date.accessioned2025-03-17T12:25:58Z
dc.date.available2025-03-17T12:25:58Z
dc.date.issued2023
dc.departmentTarsus Üniversitesi
dc.description.abstractAn iron-doped boron nitride (FBN) nanocage was investigated for adsorbing/sensing the hydroxyurea (Hyd) anticancer for the smart and targeted drug delivery processes. Optimizations were done under density functional theory (DFT) calculations and the properties were obtained. Interaction of Hyd with each of FBN and BN nanocages yielded four configurations of Hyd@FBN and Hyd@BN complexes. The FBN nanocage surface was found better for interacting with the Hyd counterpart; stronger Hyd@FBN complexes than the Hyd@BN complexes were obtained. The electronic frontier molecular orbital features showed a stronger tendency of complex formations for the FBN nanocage by a shorter energy gap for a better interaction with the Hyd substance. The adsorbing features indicated a meaningful recovery time and those of sensing features indicated a meaningful conductance rate for the investigated FBN nanocage. As a consequence, the FBN nanocage was proposed for involving in the drug delivery processes but still requiring further investigations.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSPD2023R986]
dc.description.sponsorshipThe authors would like to extend their sincere appreciation to the Researchers Supporting Project Number (RSPD2023R986) , King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.physb.2023.415445
dc.identifier.issn0921-4526
dc.identifier.issn1873-2135
dc.identifier.scopus2-s2.0-85174823544
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.physb.2023.415445
dc.identifier.urihttps://hdl.handle.net/20.500.13099/1971
dc.identifier.volume671
dc.identifier.wosWOS:001102739300001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofPhysica B-Condensed Matter
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250316
dc.subjectAdsorbing
dc.subjectBoron nitride
dc.subjectDFT
dc.subjectDrug delivery
dc.subjectNanocage
dc.subjectSensing
dc.titleExplorations of structural and electronic features of an enhanced iron-doped boron nitride nanocage for adsorbing/sensing functions of the hydroxyurea anticancer drug delivery under density functional theory calculations
dc.typeArticle

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