Possible reaction pathways of the lincomycin molecule according to the DFT calculation method

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dc.authorscopusid57194014420
dc.authorscopusid54911752000
dc.contributor.authorEren, Bahar
dc.contributor.authorGürkan, Yelda Yalçın
dc.date.accessioned2022-05-11T14:12:18Z
dc.date.available2022-05-11T14:12:18Z
dc.date.issued2017
dc.departmentFakülteler, Ziraat Fakültesi, Biyosistem Mühendisliği Bölümü
dc.departmentFakülteler, Fen Edebiyat Fakültesi, Kimya Bölümü
dc.description.abstractHuman-used antibiotics are eliminated from the body with little or no transformation at all. Traces of eliminated antibiotics enter the receiving environment directly since they cannot be treated in prevalent wastewater treatment facilities. Thus, wastewaters containing traces of antibiotics have to be treated accordingly. Lincomycin is subsequently isolated from Streptomyces lincolnensis. Lincomycin and its derivatives are antibiotics exhibiting biological activity against Gram-positive bacteria, and are natural antibiotics in the environment as pollutants. This study aims to predict the degradation mechanism of lincomycin molecule in the gaseous phase and aqueous media. Probable reaction path of lincomycin molecule with OH radicals was analyzed. Optimized geometry was calculated via Gauss View 5. Subsequently, the lowest energy status was determined through geometric optimization via Gaussian 09 program. Aiming to determine the intermediates in photocatalytic degradation mechanism of lincomycin, geometric optimization of the molecule was realized through DFT method. Activation energy for the probable reaction path was calculated, and their most stable state from the thermodynamic perspective determined for the gaseous phase and aqueous media. Impact of water solvent was investigated using the conductor-like screening solvation model (COSMO). The predicted mechanism was confirmed by comparison with experimental results on simple structures reported in literature.
dc.description.sponsorshipNamik Kemal University Research FoundationNamik Kemal University [NKUBAP.00.10.AR.12.05]
dc.description.sponsorshipThe authors greatly appreciate Namik Kemal University Research Foundation for financial support. Project number: NKUBAP.00.10.AR.12.05
dc.identifier.doi10.2298/JSC160721102E
dc.identifier.endpage287
dc.identifier.issn0352-5139
dc.identifier.issue3en_US
dc.identifier.scopus2-s2.0-85018308052
dc.identifier.scopusqualityQ3
dc.identifier.startpage277
dc.identifier.urihttps://doi.org/10.2298/JSC160721102E
dc.identifier.urihttps://hdl.handle.net/20.500.11776/5488
dc.identifier.volume82
dc.identifier.wosWOS:000401126100004
dc.identifier.wosqualityQ4
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.institutionauthorEren, Bahar
dc.institutionauthorGürkan, Yelda Yalçın
dc.language.isoen
dc.publisherSerbian Chemical Soc
dc.relation.ispartofJournal of the Serbian Chemical Society
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanıen_US
dc.rightsinfo:eu-repo/semantics/openAccess
dc.subjectlincomycin
dc.subjecthydroxyl radical
dc.subjectDFT
dc.subjectCOSMO
dc.subjectGaussian 09
dc.subjectProduction Waste-Water
dc.subjectReceiving River
dc.subjectEnvironment
dc.subjectPharmaceuticals
dc.subjectStreptomyces
dc.subjectAntibiotics
dc.subjectDegradation
dc.subjectProducts
dc.subjectDrugs
dc.subjectFate
dc.titlePossible reaction pathways of the lincomycin molecule according to the DFT calculation method
dc.typeArticle

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