An article Synthesis, characterization, antimicrobial activity, 3D-QSAR, DFT, and molecular docking of some ciprofloxacin derivatives and their copper(II) complexes WOS:000576539900001 published article about METAL-COMPLEXES; QUINOLONE; ENERGIES in [Khalil, Tarek E.; El-Dissouky, Ali; El-Sayed, Doaa S.] Alexandria Univ, Fac Sci, Chem Dept, POB 426, Alexandria 21321, Egypt; [Al-Wahaib, Dhuha; Abrar, Nada M.] Kuwait Univ, Fac Sci, Chem Dept, Kuwait 13060, Kuwait in 2020.0, Cited 58.0. The Name is 1-(4-Nitrophenyl)ethanone. Through research, I have a further understanding and discovery of 100-19-6. Formula: C8H7NO3
Six new derivatives of ciprofloxacin compounds and their copper(II) complexes were synthesized, characterized by spectroscopic methods (ultraviolet-visible [UV-vis], Fourier transform infrared [FTIR], nuclear magnetic resonance [NMR], mass spectrometry [MS], and electron paramagnetic resonance [EPR]), and tested for antibacterial activities against gram-negative and gram-positive bacteria. The data showed that ciprofloxacin derivatives act as bidentate ligands and the metal ions coordinate through the pyridone carbonyl and the carboxylate oxygen atoms. Tetragonally distorted octahedral ligand fields were assumed for all complexes based on their spectral studies. Copper(II) complexes of the synthesized ciprofloxacin derivatives revealed higher antibacterial activities against gram-positive and gram-negative bacterial species than the parent ciprofloxacin antibiotic. Furthermore, three-dimensional quantitative structure-activity relationship (3D-QSAR) models were evaluated by studying 30 antibiotic compounds of the quinolone class. Density function theory (DFT) calculations were applied to evaluate the optimized geometrical structures using the B3LYP method and 6-311G(d,p) basis set. The 3D-QSAR study revealed that there are eight optimum parameters that give the best predictive modulation with good reliability (R-2= 0.996,F= 12.004, sigma = 0.426). In silico molecular docking was also performed on the derivatives, and the results revealed the presence of two types of interactions between theEscherichia coliand the derivatives, H-bonding and Van der Waals interactions, and an effective inhibition at the docked site.
Formula: C8H7NO3. Welcome to talk about 100-19-6, If you have any questions, you can contact Khalil, TE; El-Dissouky, A; Al-Wahaib, D; Abrar, NM; El-Sayed, DS or send Email.
Reference:
Benzodioxan,
,1,4-Benzodioxane | C8H8O2 – PubChem