Synthesis, crystal structure analysis, spectral (NMR, FT-IR, FT-Raman and UV-Vis) investigations, molecular docking studies, antimicrobial studies and quantum chemical calculations of a novel 4-chloro-8-methoxyquinoline-2(1H)-one: An effective antimicrobial agent and an inhibition of DNA gyrase and lanosterol-14α-demethylase enzymes

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• 作者：S. Murugavel^a ; ^{smurugavel27@gmail.com} ; S. Sundramoorthy^b ; D. Lakshmanan^c ; R. Subashini^d ; P. Pavan Kumar^e
• 关键词：4-chloro-8-methoxyquinoline-2(1H)-one ; XRD ; Spectral ; DFT ; Antimicrobial activity ; Molecular docking
• 刊名：Journal of Molecular Structure
• 出版年：2017
• 出版时间：5 March 2017
• 年：2017
• 卷：1131
• 期：Complete
• 页码：51-72
• 全文大小：3310 K
• 卷排序：1131

文摘

The structure was studied by single crystal X-ray diffraction and DFT methods. The compound was characterized by NMR, FT-IR, FT-Raman and UV–Vis spectroscopy by experimental and DFT method. The vibrational frequencies, chemical shifts and electronic absorption wavelengths were calculated by DFT. NLO, NBO and thermodynamical properties were analyzed. Molecular docking studies and antimicrobial activity were investigated.