A comparative DFT study on the interaction of Aldara drug molecule with SiC and Si-carbon nanotubes

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dc.authorid0000-0002-3197-4145
dc.contributor.authorDalgic, Serap Senturk
dc.contributor.authorBurucu, Dilek Kuzalic
dc.contributor.authorDalgic, Seyfettin
dc.contributor.authorKandemirli, Fatma
dc.date.accessioned2026-01-31T15:08:26Z
dc.date.available2026-01-31T15:08:26Z
dc.date.issued2025
dc.departmentİstanbul Beykent Üniversitesi
dc.description.abstractThe chemical reactivity, electronic properties, and nonlinear optical characteristics of Si-doped single-wall carbon nanotubes (Si-SWCNTs) have been investigated within the framework of density functional theory (DFT) in the presence of drug molecules. Additionally, the toxic and antioxidant activities of Si-SWCNTs for drug interactions were examined for the first time using conceptual DFT. This analysis involved calculating charge transfer and the electrophilicity index, as well as constructing an electron donor-acceptor map (DAM) based on the nanotube segment length, in comparison with silicon carbide nanotubes (SiC-NTs). The DAMs illustrate the electron-donating and -accepting capacities of nanotubes and drug molecules. The adsorption energy calculations indicate that SiC-NT exhibits a stronger affinity for Aldara (ALD) drugs than Si-SWCNTs. DAM analysis suggests that SiC-NT is a superior electron acceptor, generating higher oxidative stress and toxicity than Si-SWCNTs. Si-SWCNTs have also been evaluated as potential amperometric drug sensors, demonstrating an acceptable recovery time of 17.6 s and significant variations in work function and conductivity for shorter Si-SWCNTs. Others have potential applications in detecting, recognizing, and transporting ALD in medical drug delivery systems. The best acceptor in the complexes has a slightly positive Delta G value and negative entropy change, indicating increased structural order and potential advantages in drug delivery and carriers. The highest first hyperpolarizability value was observed in the shorter Si-SWCNT/ALD complexes, underscoring their potential for nonlinear optical (NLO) applications in aqueous environments. This study provides a comprehensive understanding of the advantages of Si-SWCNTs over SiC-NTs, highlighting their potential as promising nanomaterials for advanced NLO applications.
dc.identifier.doi10.1063/5.0255569
dc.identifier.issn0021-8979
dc.identifier.issn1089-7550
dc.identifier.issue13
dc.identifier.scopus2-s2.0-105001646927
dc.identifier.scopusqualityQ1
dc.identifier.urihttps://doi.org./10.1063/5.0255569
dc.identifier.urihttps://hdl.handle.net/20.500.12662/10679
dc.identifier.volume137
dc.identifier.wosWOS:001457987400008
dc.identifier.wosqualityQ3
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherAip Publishing
dc.relation.ispartofJournal of Applied Physics
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/openAccess
dc.snmzKA_WoS_20260128
dc.titleA comparative DFT study on the interaction of Aldara drug molecule with SiC and Si-carbon nanotubes
dc.typeArticle

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