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The primary objective of the current framework was to synthesize novel mononuclear 1:1:1 complexes involving FeLG, CoLG, NiLG, CuLG, and ZnLG, where the ligand (L) is identified as 4-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazono]methylphenyl-4-methylbenzenesulfonate, and glycine (G) serves as the coligand. Comprehensive characterization of the investigated complexes was achieved through various analytical techniques, including FTIR, UV-Vis spectroscopy, elemental analysis, mass spectra, magnetic susceptibility measurements, molar conductivity assessments, and thermogravimetric analysis (TGA). The determination of stoichiometry was performed employing the molar ratio technique, revealing the octahedral geometry inherent in the isolated metal complexes. Employing a density functional theory (DFT) approach, the molecular structures of the designated compounds were theoretically elevated, and quantum chemical descriptors were derived to provide a deeper insight into their electronic properties. Furthermore, the inhibitory potential of these compounds against fungal strains and pathogenic bacteria prevalent in the Arab environment was evaluated using the disc diffusion method, emphasizing their role in combating diseases affecting humans, animals, and plants. Notably, the metal complexes exhibited superior antibacterial activity, as evidenced by a higher activity index. Molecular docking investigations were conducted to ascertain the inhibitory effects of the compounds on the 1FJ4 protein, with ZnLG emerging as the compound with the highest binding affinity. These results suggest the promising candidacy of these compounds as antimicrobial agents, particularly in the context of combating bacterial and fungal infections. [ABSTRACT FROM AUTHOR]

The present framework has as its goal the design and synthesis and characterization of new mononuclear 1:1:1 (M:L:Q) mixed-ligand complexes, including FeLQ, CoLQ, NiLQ, CuLQ, and ZnLQ. The "L," is the 4-[(4-oxo-4,5-dihydro-1,3-thiazol-2-yl)hydrazono]methylphenyl 4-methylbenzenesulfonate, while the "Q," is the 8-hydroxy quinoline. According to the findings, L and Q ligands each play the role of a neutral bi-dentate NN and a monobasic bi-dentate ON ligand, respectively. The findings demonstrated an octahedral shape. The density functional theory (DFT) technique was employed, and the quantum chemical descriptors were assessed, to optimize the molecular structure of the compounds. An in vitro investigation was carried out to investigate the antibacterial and antifungal activities of the compounds. According to the findings, the activity of metal complexes as potential candidates for use as antibiotics and antifungals is much greater than that of their free ligands. The in-silico inhibition of the 1fj4 protein was investigated using molecular docking. ZnLQ complex was the one that inhibited the 1fj4 protein with the greatest degree of success. The fact that this is the case lends credence to the notion that these compounds have the potential to function as launchpads for the development of new classes of antibiotics. [ABSTRACT FROM AUTHOR]

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. [ABSTRACT FROM AUTHOR]

Two new Fe (III) and Cr (III) complexes had been synthesized and structurally characterized. The new complexes were based on 2‐methyl‐benzimidazole (MB) and salicylic acid (H2L). Elemental analyses, Fourier transform infrared spectroscopy, UV‐–Vis, mass spectra, conductivity, magnetic, and thermal measurements were used to formulate the compounds structures. The results revealed octahedral geometry for both of Fe (III) and Cr (III) complexes. Structure elucidation of these complexes was also supported by density functional theory (DFT) along with optimized geometrical parameters. Natural bond orbital analysis and molecular electrostatic potential were also investigated. Electronic absorption spectra were theoretically performed using the time‐dependent TD‐DFT/B3LYP in gas phase and acetonitrtile as a solvent. Furthermore, the bio‐mimicking activity as antimicrobial and anti‐inflammatory activity of the understudy compounds was in vitro screened. The results showed that the Fe (III) and Cr (III) complexes exhibited higher pathogenic action than the free ligands. Molecular docking investigation against 3T88 (E. Coli) and 5IKT (Cyclooxygenase‐2) was carried out to provide deep insights into their role in inhibiting the growth of pathogenic microbes. [ABSTRACT FROM AUTHOR]

The present paper deals with synthesis new mononuclear 1:1:1 metal:ligand:co‐ligand complexes, FeLG, NiLG, and CuLG, where L = 1‐{(E)‐[(4‐methylphenyl)imino]methyl}‐2‐naphthol and G = Glycine. The synthesized complexes were characterized based on elemental analysis, Fourier transform infrared spectroscopy (FT‐IR), ultraviolet–visible (UV–vis), mass spectra, molar conductance, magnetic susceptibility, and thermal analysis (TGA) in addition to stoichiometry determination via molar ratio method. The isolated metal complexes showed interesting geometry variation as tetrahedral for CuLG and octahedral for both FeLG and NiLG. The molecular structures of the titled compounds were optimized theoretically using density functional theory (DFT) approach, and the quantum chemical descriptors were calculated. The disk diffusion method was used to investigate the growth inhibition of the titled compounds aganist selected pathogenic bacterial and fungal strains. The metal complexes exhibited higher enhancement as antimicrobial candidates with lower minimum inhibitory concentration (MIC) than the free ligands, and in some cases, the complexes were closed to the standard species. Molecular docking investigation was carried out to ascertain the inhibitory action of the studied compounds against 1HNJ protein, the target enzyme for the antimicrobial agents. The results indicated that the FeLG has the highest binding affinity in comparison with other compounds. Thus, these molecules could be promising antimicrobial candidates. Furthermore, catalase mimicking activity of the complexes has been investigated. The data revealed that CuLG complex catalyzes the decomposition of hydrogen peroxide most effectively. Finally, the quantum chemical parameters of the titled complexes and other different compounds were correlated with their practical biological activity data in a trial to build a SAR model. [ABSTRACT FROM AUTHOR]

The exploration encompassed the synthesis and characterization of two innovative complexes, namely FePHNS and CuPHNS, employing a diverse array of analytical techniques such as elemental analysis, infrared and ultraviolet-visible spectroscopy, mass spectrometry, molar conductivity measurements, magnetic susceptibility assessments, and thermal analysis (TGA). In the spectral domain, infrared spectroscopy substantiated the tridentate ONS coordination of the PHNS ligand to the central metal atom. Thermal analysis offered valuable insights into the distribution and content of water molecules within the complexes. Density functional theory (DFT) calculations were harnessed to validate the molecular structures of both the PHNS ligand and its complex entities, providing an intricate comprehension of their quantum chemical parameters. The investigation extended to an evaluation of the in vitro antibacterial, antifungal, and antioxidant efficacy of the PHNS ligand and its complexes, revealing heightened biological activities for the complexes in comparison to the free PHNS ligand, notably with the CuPHNS complex demonstrating the highest activity, while the PHNS ligand exhibited the lowest. To delve into potential physiological activities, molecular docking studies were conducted, predicting the binding affinity of the compounds to proteins 2vf5 (Glucosamine-6-phosphate synthase in complex with glucosamine-6-phosphate) from Escherichia coli, 3cku (rate oxidase from Aspergillus flavus complexed with its inhibitor 8-azaxanthin and chloride) from Aspergillus flavus, and 5IJT (Crystal structure of Human Peroxiredoxin 2 Oxidized). The ensuing analysis of protein-ligand interactions and binding energies underscored the promising physiological activities of the investigated compounds, warranting further exploration for their potential in novel drug development. [Display omitted] • Novel Fe(III) and Cu(II) ions in molar ratios of 1:1 and 1:2 with PHNS ligand complexes have been synthesized. • Their in vitro antibacterial, antifungal, and antioxidant efficacy of the PHNS ligand and its complexes has been investigated. • The CuPHNS complex demonstrated the highest biological activity, while the PHNS ligand exhibited the lowest. • DFT and molecular docking results were correlated with in vitro activities [ABSTRACT FROM AUTHOR]

• Three distinct FeHNANSA, NiHNANSA, and CuHNANSA have been prepared & characterized via a wide variety of analytical methods. • In vitro experiments were conducted to evaluate the antibacterial, antifungal, anti-inflammatory, and antioxidant properties of the prepared compounds. • The metal complexes have heightened biological efficacy as compared to the free HNANSA ligand. • The findings obtained from docking experiments indicate that these compounds may possess a physiological function. Three novel metal complexes of 2‑hydroxy-1-naphthaldehyde azine (HNANSA) with iron(III), nickel(II), and copper(II) have been synthesized and characterized. Various analytical methods, such as elemental analysis, infrared spectroscopy, mass spectrometry, ultraviolet–visible spectroscopy, conductivity, magnetic testing, and thermal analysis, have been used to determine the structural and physical properties of the HNANSA and its metal complexes. The results indicated that; the HNANSA acts as a monobasic bi-dentate NO donor ligand and that the metal complexes contain water molecules in different patterns. Also, density functional theory (DFT) calculations have been performed to confirm the molecular structures and to study the quantum chemical parameters of the HNANSA and its metal complexes. Furthermore, the antibacterial, antifungal, anti-inflammatory, and antioxidant activities of the HNANSA and its metal complexes have been in vitro evaluated. The findings revealed that; the metal complexes have higher bioactivty than the free HNANSA ligand. Furthermore, molecular docking analyses have been performed against 2VF5 (Escherichia coli), 3CKU (Aspergillus flavus), 5IKT (Human Cyclooxygenase-2), and 5IJT (human peroxiredoxin 2), to estimate the binding affinities and interactions of the HNANSA and its metal complexes with target proteins. The results suggest that the HNANSA and its metal complexes may have potential applications in the development of new therapeutic agents. [Display omitted] [ABSTRACT FROM AUTHOR]

[Display omitted] • Synthesis of new-(((9H-purin-6-yl)imino)methyl)-4-bromophenol complexes and their structural elucidation. • Geometry optimization for structural verification utilizing DFT calculation. • Biomedical applications against pathogens, free radicals and carcinoma cell lines. • Molecular docking studies for confirmation of pharmaceutical applications. Coordination compounds of Ag(I), Cu(II), Ni(II), Fe(III) and VO (II) ions were synthesized from the ligand 2-(((9H-purin-6-yl)imino)methyl)-4-bromophenol (ABS). Microanalysis, magnetic susceptibility, infrared spectroscopy, Ʌ m calculation, and thermal analysis were utilized to inspect the structure of the investigated complexes. As per the data collected, the constitution of the 1:1 cation–adenine imine ligand was found for ABSVO, ABSNi, ABSCu, ABSAg and 1:2 for ABSFe complex. The structural formula for the examined compounds was refined using DFT simulations. The DFT/B3LYP approach was used to calculate the energy gaps and other critical theoretical factors. Moreover, the experimental behavior of the described molecules towards Escherichia coli's glucosamine-6-phosphate synthase (PDB ID: 2vf5), Aspergillus flavus' urate oxidase (PDB ID: 3cku), and the breast cancer oxidoreductase receptor site was rationalized using molecular docking (PDB ID: 3HB5). The hydrogen bonding energies of docked specific receptors were estimated and examined. Furthermore, the inspected metal chelates were subjected to in vitro antibacterial, antifungal, antioxidant and cytotoxicity studies. ABSCu complex showed significant cell growth inhibition activity (IC50 = 5.04 ± 0.07 µg/mL), even higher than the standard anticancer drugs; cisplatin (IC50 = 5.71 ± 0.55 µg/mL) versus breast carcinoma cells. [ABSTRACT FROM AUTHOR]