Density functional theory analyses of pyrazinamide adsorption by the assistance of iron-decorated metallofullerenes for assessing the drug delivery insights

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dc.authoridHsu, Chou-Yi/0000-0001-7105-1161
dc.contributor.authorSaadh, M. J.
dc.contributor.authorHsu, C. Y.
dc.contributor.authorShaker, R. N.
dc.contributor.authorQassem, H. M. A.
dc.contributor.authorAl-Shami, K. R.
dc.contributor.authorBahair, H.
dc.contributor.authorAbdulwahab, H. M. H.
dc.date.accessioned2025-03-17T12:27:25Z
dc.date.available2025-03-17T12:27:25Z
dc.date.issued2024
dc.departmentTarsus Üniversitesi
dc.description.abstractThe adsorption of pyrazinamide (PZA) drug by the assistance of FeC20, 20 , FeC19, 19 , and FeC18 18 iron-decorated metallofullerenes were analyzed using density functional theory (DFT) calculations regarding the drug delivery developmental issues. Formations of PZA@FeC20, 20 , PZA@FeC19, 19 , and PZA@FeC18 18 conjugated systems were analyzed by the structural and electronic features. Meaningful adsorption strengths were found for the models with a priority of PZA@FeC20 20 conjugation formation with an exterior iron atom of the metallofullerene. Three configurations were found for each conjugation mainly along with the existence of O...Fe ... Fe and O ... N interactions and a complementary H ... C interaction. Hence, the conjugated systems could show a suitable recovery time for providing the sensing function along with the changes of conductance rate levels. Indeed, the results indicated the formation of observable conjugated systems, in which the conjugations and configurations could be employed regarding a customization towards the drug delivery of PZA antibiotic in a smart mode.
dc.description.sponsorshipKing Saud University, Riyadh, Saudi Arabia [RSPD2024R986]
dc.description.sponsorshipThe authors would like to extend their sincere appreciation to the Researchers Supporting Project Number (RSPD2024R986) , King Saud University, Riyadh, Saudi Arabia.
dc.identifier.doi10.1016/j.chemphys.2024.112374
dc.identifier.issn0301-0104
dc.identifier.issn1873-4421
dc.identifier.scopus2-s2.0-85197553805
dc.identifier.scopusqualityQ2
dc.identifier.urihttps://doi.org/10.1016/j.chemphys.2024.112374
dc.identifier.urihttps://hdl.handle.net/20.500.13099/2234
dc.identifier.volume585
dc.identifier.wosWOS:001267171700001
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherElsevier
dc.relation.ispartofChemical Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.snmzKA_WOS_20250316
dc.subjectDrug delivery
dc.subjectDrug interaction
dc.subjectElectronic structure
dc.subjectFullerene
dc.subjectMetal dopeds
dc.titleDensity functional theory analyses of pyrazinamide adsorption by the assistance of iron-decorated metallofullerenes for assessing the drug delivery insights
dc.typeArticle

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