Synthesis, DFT, Biological and Molecular Docking Analysis of Novel Manganese(II), Iron(III), Cobalt(II), Nickel(II), and Copper(II) Chelate Complexes Ligated by 1-(4-Nitrophenylazo)-2-naphthol

Abstract

Novelmanganese(II), iron(III), cobalt(II), nickel(II), and copper(II) chelates were synthesized and studied using elemental analysis (EA), infrared spectroscopy, mass spectrometry, ultraviolet-visible spectroscopy, and conductivity, as well as magnetic measurements and thermogravimetric analysis (TG). The azo-ligand 1-[(4-nitrophenyl)diazenyl]-2-naphthol (HL) chelates to the metal ions via the nitrogen and oxygen centers of the azo group and the hydroxyl, respectively. The amounts of H2O present and its precise position were identified by thermal analysis. Density functional theory (DFT) was employed to theoretically elucidate the molecular structures of the ligand and the metal complexes. Furthermore, the quantum chemical parameters were also evaluated. The antimicrobial properties were evaluated against a group of fungal and bacterial microbes. Interestingly, the bioactivity of the complexes is enhanced compared to free ligands. Within this context, the CuL complex manifested the lowest activity, whereas the FeL complex had the greatest. Molecular docking was used to foretell the drugs’ binding affinity for the structure of Escherichia coli (PDB ID: 1hnj). Protein-substrate interactions were resolved, and binding energies were accordingly calculated.

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

“…Molecular docking research was carried out to determine the interactions and orientations of the synthesized compounds with the active site of the target protein. − Molecular operating environment (MOE) was used to conduct molecular docking on the E. coli FabH–CoA complex (PDB ID: 1HNJ) in this research. , Targeting the fatty acid synthesis receptor FabH allows researchers to assess the drugs’ efficacy against bacteria. The crystal structure of the E.…”

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). , …”

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

“…40,41 These observations aroused our interest in the synthesis of new transition-metal compounds from mixed ligands that possess interesting biological activities. 42,43 Thus, this work aims to design and synthesize new Co(II), Ni(II), and Cu(II) mixed-ligand complexes derived from simple and easily synthesized azo-ligand, 2-(phenylthio) aniline azo (HTe), with HQ to improve and understand their action as an antimicrobial candidate and their therapeutic efficiency with the aid of 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 had been synthesized, characterized, and underwent in vitro and in silico molecular docking investigation of their antimicrobial activity.…”

“…In addition to these, understanding the mode of drug action and the efficiency of therapeutic agents with the aid of DFT calculations and molecular docking studies is also a hot topic of research 40,41 . These observations aroused our interest in the synthesis of new transition‐metal compounds from mixed ligands that possess interesting biological activities 42,43 …”