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

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Küçük Resim

Tarih

2017

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

Künye