Nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer: DFT approach

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buir.contributor.authorGülseren, Oğuz
buir.contributor.orcidGülseren, Oğuz|0000-0002-7632-0954
dc.citation.epage161en_US
dc.citation.issueNumber3en_US
dc.citation.spage154en_US
dc.citation.volumeNumber3en_US
dc.contributor.authorMirzaei, M.
dc.contributor.authorGülseren, Oğuz
dc.contributor.authorRafienia, M.
dc.contributor.authorZare, A.
dc.date.accessioned2022-02-16T09:18:41Z
dc.date.available2022-02-16T09:18:41Z
dc.date.issued2021-03
dc.departmentDepartment of Physicsen_US
dc.description.abstractDensity functional theory (DFT) calculations were performed to investigate a nanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer. To this aim, an oxidized model of C20 fullerene (OC) was chosen as the surface for adsorbing each of five remarkable volatile organic compounds (VOC) biomarkers including hydrogen cyanide, methanol, methyl cyanide, isoprene, and 1-propanol designated by B1-B5. Geometries of the models were first optimized to achieve the minimum energy structures to be involved in further optimization of B@OC bi-molecular complexes. The relaxation of B counterparts at the surface of OC provided insightful information for capability of the investigated system for possible diagnosis of such biomarkers. In this case, B1 was placed at the highest rank of adsorption to make the strongest B1@OC complex among others whereas the weakest complex was seen for B4@OC complex. The achievement was very much important for differential detection of each of VOC biomarkers by the investigated OC nanocarbon. Moreover, the recorded infrared spectra indicated that the complexes could be very well recognized in complex forms and also among other complexes. As a final remark, such proposed nanocarbon-assisted biosensor could work for diagnosis of remarkable VOC biomarkers of lung cancer.en_US
dc.identifier.doi10.22034/ecc.2021.269256.1126en_US
dc.identifier.eissn2676-6280
dc.identifier.issn2717-0535
dc.identifier.urihttp://hdl.handle.net/11693/77415
dc.language.isoEnglishen_US
dc.publisherSami Publishing Companyen_US
dc.relation.isversionofhttps://doi.org/10.22034/ecc.2021.269256.1126en_US
dc.source.titleEurasian Chemical Communicationsen_US
dc.subjectNanocarbonen_US
dc.subjectBiomarkeren_US
dc.subjectExhaleden_US
dc.subjectVolatile organic compounden_US
dc.subjectLung canceren_US
dc.subjectDFTen_US
dc.titleNanocarbon-assisted biosensor for diagnosis of exhaled biomarkers of lung cancer: DFT approachen_US
dc.typeArticleen_US

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