Heterocyclic Chloroquinoline derivative ligands have been a successful scaffold to develop bioactive molecules. Herewith, this study one new copper metal complex with N,O atoms donor ligand ( H 3 L ), ( E )-2-(((6-chloro-2-((2-hydroxyethyl)amino)quinolin-3-yl)methylene)amino)ethanol was synthesized and characterized by different techniques ( 1 HNMR, 13 CNMR, FTIR, UV–Vis, SEM-EDAX, thermal graphymetric analysis and Mass spectroscopy techniques). The complex was characterized with parent molecular ion peak M + + H at m / z = 685.06 (684.60) and the structure of the complex was determined from spectroscopic methods and was supported with DFT and TD-DFT calculations. In vitro antibacterial activity analysis of both the ligand and its complex were studied with disc diffusion and agar dilution methods against four bacterial strains and the results were presented as mean inhibition zone, from 19.50 to 20.67 and percent activity index (≥ 86.67%) for Escherichia coli, Pseudomonas aeruginosa and Staphylococcus aureus respectively. This results also confirmed from the band gap analyses (0.746 eV), that the metal complex was showed better biological activity and more reactive than the free ligand and standard drug. In order to elucidate the recorded in vitro antibacterial activities data of the targeted complex and establish a rational approach in the mechanism of action, molecular docking studies were implemented on the crystal structure of Pseudomonas aeruginosa PqsA and Staphylococcus aureus (Pyruvate Kinase and DNA ligase) –activating protein in which the minimum binding energy were presented as −6.4, −7.2 and − 5.8 respectively which is in very good agreement with an experimental in vitro antibacterial activities. In other ways, the ability of the new copper complex to scavenge free radicals was investigated and showed a very interesting IC 50 (2.05 μg/mL) values compared with the reference (4.05 μg/mL). • New Copper (II) complex is prepared from newly synthesized Chloroquinoline derivative ligand. • The complex was characterized by (1HNMR, 13CNMR, FTIR, UV–Vis, SEM-EDAX, thermal graphymetric analysis and Mass spectroscopy techniques. • The computational calculation (DFT and TD-DFT) is in very good agreement with experimental results. • The Newly synthesized copper(II) complex showed a pronounced in vitro antibacterial and antioxidant activities. • The binding mode of action with Escherichia coli , DNA gyrase B, Pseudomonas aeruginosa PqsA, Staphylococcus aureus (Pyruvate Kinase and DNA ligase) bacterial were in excellent agreement with the experimental biological activities.
Damena et al. (Fri,) studied this question.