Structural and electronic assessments of Thiamazole adsorption on the transition metal doped fullerenes as a potential smart drug delivery platform

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dc.authoridGhotekar, Suresh/0000-0001-7679-8344
dc.authoridIbrahim, Mohamed/0000-0001-7535-5453
dc.authoridAyesh, Ahmad/0000-0002-0442-5941
dc.authoridSaadh, Mohamed/0000-0002-5701-4900
dc.contributor.authorSaadh, Mohamed J.
dc.contributor.authorAyesh, Ahmad I.
dc.contributor.authorEl-Muraikhi, Maitha D.
dc.contributor.authorDhiaa, Shahad M.
dc.contributor.authorShomurotova, Shirin
dc.contributor.authorAhmadi, Temer S.
dc.contributor.authorMirzaei, Mahmoud
dc.date.accessioned2025-03-17T12:25:58Z
dc.date.available2025-03-17T12:25:58Z
dc.date.issued2024
dc.departmentTarsus Üniversitesi
dc.description.abstractAdsorption of Thiamazole (TZOL, a medication to treat hyperthyroidism) on the transition metal (TM) doped fullerenes (MF) is investigated to gain insight into the potential development of a smart drug delivery platform. In this computational study, molecular models of adsorbed TZOL on TM-doped and undoped fullerenes were optimized and their structural and electronic features were evaluated using density functional theory (DFT) and the quantum theory of atoms in molecules (QTAIM). The TM-doped models were created by substituting a carbon atom of the original fullerene (F) with a metal atom of the first row of transition metals, yielding ten different MF models. TZOL adsorbate (TZOL@MF) showed stronger interaction through its sulphur group binding to the doped metal in comparison to the original carbon fullerene, i.e. TZOL@F. Our calculations indicate that the most stable conjugate system was TZOL on the vanadium-doped fullerene (TZOL@VF) with a free energy of -37.78 kcal/mol followed by Mn-doped fullerene (-36.86 kcal/mol) while that of all undoped fullerene is -9.18 kcal/ mol. The impact of water on the stability of TZOL@MFs was investigated and results show that aqueous phases are even more stable than the gaseous phase, again, with TZOL@VF being the most stable of the conjugate adsorbate/adsorbent pair. Frontier molecular orbital analysis showed significant changes of electronic environment from the MF adsorbent to the TZOL@MF conjugated models. HOMO and LUMO levels and their gap energy detected the variations of electronic environment upon adsorption of TZOL, making this system a potential drug delivery platform capable of detection of loaded and released drug molecules.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSPD2024R986]
dc.description.sponsorshipMounir M. Salem-Bekhit would like to extend his sincere apprecia- tion to the Researchers Supporting Project Number (RSPD2024R986) , King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.physb.2024.416006
dc.identifier.issn0921-4526
dc.identifier.issn1873-2135
dc.identifier.scopus2-s2.0-85192082348
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.physb.2024.416006
dc.identifier.urihttps://hdl.handle.net/20.500.13099/1969
dc.identifier.volume685
dc.identifier.wosWOS:001238618900001
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.subjectAdsorption
dc.subjectDFT
dc.subjectDrug delivery
dc.subjectDrug interaction
dc.subjectNanocage
dc.subjectQTAIM
dc.titleStructural and electronic assessments of Thiamazole adsorption on the transition metal doped fullerenes as a potential smart drug delivery platform
dc.typeArticle

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