New mixed‐ligand thioether‐quinoline complexes of nickel(II), cobalt(II), and copper(II): Synthesis, structural elucidation, density functional theory, antimicrobial activity, and molecular docking exploration

Abstract

The main purpose of the current work is the design and synthesis of new Co(II), Ni(II), and Cu(II) mixed‐ligand complexes derived from simple and easily synthesized azo‐ligand, [2‐(phenylthio)phenyl]diazenyl}‐2‐naphthol (HTe), with 8‐hydroxyquinoline (HQ) to improve and understanding their action as an antimicrobial candidate and their therapeutic efficiency with the aid of density functional theory (DFT) calculations and molecular docking studies, which considered a hot topic of research. To access this target, and to explore the effect of changing metal ion type, the new Co(II), Ni(II), and Cu(II) mixed‐ligand complexes were firstly synthesized and characterized via elemental analysis, Fourier transform infrared (FT‐IR), mass spectrometry, ultraviolet–visible spectroscopy, magnetic susceptibility, thermogravimetric analysis (TGA), and stoichiometry analysis molar ratio method. Upon further inspection, the octahedral structures of the isolated metal complexes were found. The compounds' molecular structures were optimized using the DFT technique, and the quantum chemical parameters were evaluated. To determine whether or not these compounds are effective in preventing the spread of harmful bacteria and fungi, two of the most common environmental pollutants in the Arab world, a disc diffusion test was conducted. The prepared complexes were much more efficient against bacteria than the pristine ligands. Molecular docking experiments helped researchers learn which medicines inhibited the 1fj4 protein. All other tested compounds were found to have lower binding affinities than CuTeQ. This suggests that these compounds have the potential as starting points for the production of new classes of antibiotics. Finally, a correlation of the in vitro activity with the DFT and molecular docking data has been done and discussed.

Designing, Characterization, DFT, Biological Effectiveness, and Molecular Docking Analysis of Novel Fe(III), Co(II), and Cu(II) Complexes Based on 4-Hydroxy-2H-pyrano[3,2-c]quinoline-2,5(6H)-dione

“…In the MEP diagram, each value is represented by a different color gradient from blue to red, providing visual distinction. The MEP surface delineates regions of electrophilic and nucleophilic reactivity, appearing in blue and red, respectively . Red dots on the surface signify areas with negative charge, indicating strong attraction toward electrophiles .…”

“…The MEP surface delineates regions of electrophilic and nucleophilic reactivity, appearing in blue and red, respectively. 59 Red dots on the surface signify areas with negative charge, indicating strong attraction toward electrophiles. 60 An increase in electrophilic interaction sites correlates with a decrease in the magnitude of the negative charge.…”

Novel 2-Acetamido-2-ylidene-4-imidazole Derivatives (El-Saghier Reaction): Green Synthesis, Biological Assessment, and Molecular Docking

“…When evaluating a molecule for its potential as a hit and lead or therapy candidate, the inhibition constant ( K i value) is an important factor. For a molecule to be called a hit or lead compound, its K i value must be low, typically in the micromolar (μM) range, because a low K i value is often indicative of high potency. − 1HNJ domain Ki values for the synthesized compounds ranged from 0.41 ( 6b ) to 79.51, making them all candidates for hits and leads ( 4b ). It appears that 6b , which had the second-lowest K i value among the produced compounds, could be a potential therapeutic option, Table .…”

Synthesis, Characterization, Antimicrobial, Density Functional Theory, and Molecular Docking Studies of Novel Mn(II), Fe(III), and Cr(III) Complexes Incorporating 4-(2-Hydroxyphenyl azo)-1-naphthol (Az)

“…After creating a new database, optimizing each chemical by reducing the amount of energy required for substrate preparation, and finally storing the results in the MDB format, in order to prepare the receptor, the target receptor underwent processes including the addition of hydrogen atoms, the connection of receptor types, the fixing of potential energy, and, finally, the manufacture of active pockets and dummies. , Docking patterns and interaction parameters were exported so that interaction features could be analyzed, and inhibitory activity could be ranked according to a scoring function ( S , kcal/mol). , …”