Assessing the drug delivery of ibuprofen by the assistance of metal-doped graphenes: Insights from density functional theory

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dc.authoridMirzaei, M/0009-0004-4915-9482
dc.contributor.authorEsfahani, Sahar
dc.contributor.authorAkbari, Jafar
dc.contributor.authorSoleimani-Amiri, Somayeh
dc.contributor.authorMirzaei, Mahmoud
dc.contributor.authorGol, Ali Ghasemi
dc.date.accessioned2025-03-17T12:27:20Z
dc.date.available2025-03-17T12:27:20Z
dc.date.issued2023
dc.departmentTarsus Üniversitesi
dc.description.abstractQuantum chemical density functional theory (DFT) calculations were performed to examine features of metal -doped graphene (MG) models for adsorbing the popular ibuprofen (IBU) drug substance towards approaching the drug delivery features. The M-doped atoms were titanium (Ti), chromium (Cr), iron (Fe), nickel (Ni), and zinc (Zn) with even number of electrons not to make a perturbation to the paired electronic systems of MG models. The models were optimized in singular and bimolecular states yielding the highest adsorption strength (-77.768 kal/mol) for TiG-IBU model and the lowest adsorption strength (-7.990 kal/mol) for ZnG-IBU model. Further analyses of molecular orbital features indicated a very high reactivity for the singular ZnG model preventing it from participating in a strong adsorption process. On the other hand, a medium reactivity was found for TiG model. Benefits of MG-based diagnosis process were also observed to make useful the models for employing in the smart drug delivery process of IBU drug substance.
dc.identifier.doi10.1016/j.diamond.2023.109893
dc.identifier.issn0925-9635
dc.identifier.issn1879-0062
dc.identifier.scopus2-s2.0-85151271639
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org/10.1016/j.diamond.2023.109893
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2203
dc.identifier.volume135
dc.identifier.wosWOS:000967171100001
dc.identifier.wosqualityQ2
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier Science Sa
dc.relation.ispartofDiamond and Related Materials
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250316
dc.subjectGraphene
dc.subjectIbuprofen
dc.subjectMetal-doped
dc.subjectAdsorption
dc.subjectDFT
dc.subjectDrug delivery
dc.titleAssessing the drug delivery of ibuprofen by the assistance of metal-doped graphenes: Insights from density functional theory
dc.typeArticle

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