Synthesis, spectroscopic characterization, crystal structure, DFT, molecular docking and in vitro antibacterial potential of novel quinoline derivatives

doi:10.1016/j.molstruc.2020.127940

中山醫學大學機構典藏 CSMUIR > 健康管理學院 > 醫學應用化學系暨碩士班 > 期刊論文 > Item 310902500/20636

Please use this identifier to cite or link to this item: https://ir.csmu.edu.tw:8080/ir/handle/310902500/20636

Title:	Synthesis, spectroscopic characterization, crystal structure, DFT, molecular docking and in vitro antibacterial potential of novel quinoline derivatives
Authors:	Bouzian, Y. Karrouchi, K. Sert, Y.c, Lai, C.-H. Mahi, L. Ahabchane, N.H. Talbaoui, A. Mague, J.T. Essassi, E.M.
Keywords:	Antibacterial activity;DFT;Hirshfeld surface analysis;Molecular docking;Quinoline;Synthesis;X-ray analysis
Date:	2020-06-05
Issue Date:	2020-03-11T04:31:25Z (UTC)
Publisher:	Journal of Molecular Structure
ISSN:	0022-2860
Abstract:	Two novel quinolone derivatives were prepared and characterized using different spectroscopic techniques and single crystal X-ray diffraction. The DFT-B3LYP study was also performed to investigate differences in the electric properties. The in vitro antibacterial activity of two compounds was investigated against Escherichia coli ATCC4157, Pseudomonas aeruginosa ATCC 27853, Staphylococcus aureus ATCC 25923 and Streptococcus faecalis ATCC 29212 bacterial strains and the results obtained showed the remarkable activity of 2 and 3 towards S. aureus and E. coli. with MIC values of 6.25 μg/mL compared to standard. Molecular docking was performed to position compounds 2 and 3 into the S. aureus 1JIJ active site to rationalize the probable mode of action, binding affinity, and orientation of the molecules at the active site of receptor. © 2020
URI:	https://ir.csmu.edu.tw:8080/ir/handle/310902500/20636
Relation:	Journal of Molecular Structure, Volume 1209, no.127940
Appears in Collections:	[醫學應用化學系暨碩士班] 期刊論文

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