Carbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical study

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dc.authoridMollaamin, Fatemeh/0000-0002-6896-336X
dc.authoridSENTURK DALGIC, SERAP/0000-0003-2541-9214
dc.authorwosidMollaamin, Fatemeh/AAR-8538-2020
dc.authorwosidMonajjemi, Majid/F-6526-2017
dc.authorwosidsayiner, hakan sezgin/V-9889-2017
dc.contributor.authorSayiner, Hakan S.
dc.contributor.authorKandemirli, Fatma
dc.contributor.authorDalgic, Serap Senturk
dc.contributor.authorMonajjemi, Majid
dc.contributor.authorMollaamin, Fatemeh
dc.date.accessioned2024-06-12T10:58:02Z
dc.date.available2024-06-12T10:58:02Z
dc.date.issued2022
dc.departmentTrakya Üniversitesien_US
dc.description.abstractThe interaction between drugs and single-walled carbon nanotubes is proving to be of fundamental interest for drug system of delivery and nano-bio-sensing. In this study, the interaction of pristine CNT with carbazochrome, an anti-hemorrhagic or hemostatic agent, was investigated with M06-2X functional and 6-31G * basis set. All probable positions of related adsorption for these kind drugs were thought-out to find out which one is energetically suitable. Based on the achieved data, the stronger interactions appeared the oxygen atom of C = O group and nitrogen atom of imine groups. The topology analysis of QTAIM (quantum theory of atoms in a molecule) method was accomplished to understand the properties of interactions between the CNT and carbazochrome. Frontier molecular orbital energies of all systems, global index including stiffness, softness, chemical Gibbs energies, and electrophilicity parameters, as well as some other important physical data such as dipole moment, polarizability, anisotropy polarisibility, and hyperpolaribility were calculated, evaluated, and then compared together. The essence of the formed bonding model progress along the reaction roots was further validated using electron localization function (ELF) calculations. The highest values of adsorption energies were determined in the range of 18.24 up to 22.12 kcal mol(-1) for these kind systems. The acceptable recovery time of 849 s was obtained for the desorption of carbazochrome from the CNT surface under UV-light. The final results exhibit that carbazochrome can serve as a promising carrier and also as sensitive sensors in any kind of practical application.en_US
dc.description.sponsorshipKastamonu Universityen_US
dc.description.sponsorshipThis study received financial support from Kastamonu University.en_US
dc.identifier.doi10.1007/s00894-021-04948-1
dc.identifier.issn1610-2940
dc.identifier.issn0948-5023
dc.identifier.issue1en_US
dc.identifier.pmid34928451en_US
dc.identifier.scopus2-s2.0-85121463344en_US
dc.identifier.scopusqualityQ3en_US
dc.identifier.urihttps://doi.org/10.1007/s00894-021-04948-1
dc.identifier.urihttps://hdl.handle.net/20.500.14551/19895
dc.identifier.volume28en_US
dc.identifier.wosWOS:000731868200001en_US
dc.identifier.wosqualityQ3en_US
dc.indekslendigikaynakWeb of Scienceen_US
dc.indekslendigikaynakScopusen_US
dc.indekslendigikaynakPubMeden_US
dc.language.isoenen_US
dc.publisherSpringeren_US
dc.relation.ispartofJournal Of Molecular Modelingen_US
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccessen_US
dc.subjectCNTen_US
dc.subjectCarbazochromeen_US
dc.subjectDrug Deliveryen_US
dc.subjectELFen_US
dc.subjectQTAIMen_US
dc.subjectAnticancer Drugen_US
dc.subjectPolarizationen_US
dc.subjectTransportersen_US
dc.subjectDerivativesen_US
dc.subjectAdsorptionen_US
dc.titleCarbazochrome carbon nanotube as drug delivery nanocarrier for anti-bleeding drug: quantum chemical studyen_US
dc.typeArticleen_US

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