Metal-doped fullerenes as promising drug carriers of hydroxycarbamide anticancer: Insights from density functional theory

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dc.authoridMirzaei, M/0009-0004-4915-9482
dc.authoridMaaliw III, Renato Racelis/0000-0002-7310-2708
dc.authoridALHABIB, NASSER/0009-0000-7163-2660
dc.contributor.authorSalem-Bekhit, M. M.
dc.contributor.authorAl Zahrani, S.
dc.contributor.authorAlhabib, N. A.
dc.contributor.authorMaaliw III, R. R.
dc.contributor.authorDa'i, M.
dc.contributor.authorMirzaei, M.
dc.date.accessioned2025-03-17T12:27:24Z
dc.date.available2025-03-17T12:27:24Z
dc.date.issued2023
dc.departmentTarsus Üniversitesi
dc.description.abstractAssessing an idea of metal-doped fullerenes (MF) as promising drug carriers of hydroxycarbamide; also known as hydroxyurea, (Hyd) anticancer was done in this work by performing density functional theory (DFT) calculations. A model of carbon fullerene was doped by each of iron (Fe), nickel (Ni), and zinc (Zn) transition metal atoms to provide enhanced FeF, NiF, and ZnF doped fullerenes for working towards the Hyd anticancer regarding the drug delivery issues. The model were optimized and their evaluated features indicated a possibility of occurrence of MF -> Hyd@MF mechanism through the involving O...M and H...C interactions from the Hyd side to the MF side. The longest recovery time duration was supposed to be found for the Hyd@ZnF complex because of the largest strength and the highest conductance rate variation was supposed to be found for the Hyd@NiF complex because of the smallest energy gap. However, all the complex models were in a reasonable level of formations and electronic variations to be monitored for approaching a sensing or detecting function. In this regard, the enhanced models of FeF, NiF, and ZnF doped fullerenes were found suitable to work as promising carriers of Hyd anticancer regarding the drug delivery issues by the formation of interacting Hyd@FeF, Hyd@NiF, and Hyd@ZnF complexes in meaningful levels of structural and electronic features.
dc.description.sponsorshipDeputyship for Research & Innovation, Ministry of Education in Saudi Arabia [IFKSURC-1-0802]
dc.description.sponsorshipThe authors extend their appreciation to the Deputyship for Research & Innovation, Ministry of Education in Saudi Arabia for funding this research (IFKSURC-1-0802) .
dc.identifier.doi10.1016/j.chphi.2023.100347
dc.identifier.issn2667-0224
dc.identifier.scopus2-s2.0-85174805058
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.chphi.2023.100347
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2230
dc.identifier.volume7
dc.identifier.wosWOS:001095132500001
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofChemical Physics Impact
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WOS_20250316
dc.subjectAdsorption
dc.subjectCancer
dc.subjectDrug delivery
dc.subjectDrug interaction
dc.subjectMolecular simulation
dc.titleMetal-doped fullerenes as promising drug carriers of hydroxycarbamide anticancer: Insights from density functional theory
dc.typeArticle

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