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

In this work, three new quinolone derivatives were prepared by alkylation of 2-oxo-1,2-dihydroquinoline-4-carboxylic acid with ethyl 2-bromoacetate. The synthesized compounds 2-4 characterized using FT-IR, 1H NMR, 13C NMR and mass spectrometry. Crystal structure 4 was determined single crystal X-ray diffraction. optimized structures in gas phase, chemical shifts, molecular electrostatic potential (MEP), frontier orbitals non-linear properties (NLO) have been investigated the B3LYP/6-311++G(d,p) method. All evaluated vitro for their antibacterial activities against Pseudomonas aeruginosa ATCC 27853, Escherichia coli ATCC4157, Streptococcus faecalis 29212 Staphylococcus aureus 25923 bacterial strains. tested exhibited a good to moderate activity MIC values between 6.25 50 μg/mL, when compared references Ampicillin Chloramphenicol. Among compounds, compound showed most potent S. value μg/mL. addition, docking studies performed within active site PDB: 2ZCQ protein analyze binding interactions responsible activities.