Possible reaction pathways of the lincomycin molecule according to the DFT calculation method
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Dosyalar
Tarih
2017
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Serbian Chemical Soc
Erişim Hakkı
info:eu-repo/semantics/openAccess
Özet
Human-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.
Açıklama
Anahtar Kelimeler
lincomycin, hydroxyl radical, DFT, COSMO, Gaussian 09, Production Waste-Water, Receiving River, Environment, Pharmaceuticals, Streptomyces, Antibiotics, Degradation, Products, Drugs, Fate
Kaynak
Journal of the Serbian Chemical Society
WoS Q Değeri
Q4
Scopus Q Değeri
Q3
Cilt
82
Sayı
3