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ABSTRACT The current investigation involved the synthesis and detailed characterization of novel mixed‐ligand complexes of Mn(II) (MnDPPNPH) and Cu(II) (CuDPPNPH). These complexes incorporate 2,6‐di(1H‐pyrazol‐1‐yl)pyridine (DPP) and a Schiff base derived from 2‐hydroxy naphthaldehyde (NPH). The synthesized complexes revealed a stoichiometric ratio of 1:1:1 (metal:DPP:NPH), indicative of an octahedral coordination geometry around the Mn(II) and Cu(II) centers, as represented by the chemical formula [M (DPP)(NPH)(Cl)]. To elucidate their structural and electronic properties, theoretical calculations were performed. These calculations facilitated the optimization of the geometrical structures and provided insights into the molecular orbital characteristics of the complexes. The MnDPPNPH and CuDPPNPH complexes demonstrated potential phenoxazinone synthase mimicking activity by catalyzing aerial coupling of o‐aminophenol (OAPh) to form phenoxazine‐2‐one (phenox). The mimicking activity of these complexes was quantitatively assessed using Michaelis–Menten enzymatic kinetics. Various enzyme kinetics plots were employed to determine several kinetic parameters, including the specificity constant and turnover number (kcat), which are crucial for understanding the efficiency of the catalytic cycles. Remarkably, the synthesized MnDPPNPH and CuDPPNPH complexes exhibited significantly higher turnover numbers (kcat) compared to previously reported complexes. This finding suggests that these new complexes possess superior catalytic activity, highlighting their potential as effective catalysts for reactions mimicking the function of phenoxazinone synthase. [ABSTRACT FROM AUTHOR]

Novel divalent chelates of Co (II), Cu (II), Zn (II) and Ni (II) were prepared and described of the form [M (NTM)(CH3COO)2] where NTM = [1‐(4‐nitrophenyl)‐1H‐1,2,3‐triazol‐4‐yl)methanol ligand. Elemental analyses, infrared red, 1H and 13CNMR, electronic, magnetic susceptibility, conductivity measurements and X‐ray diffraction studies were used to assess our divalent metal complexes. Moreover, the stability and stoichiometry of the novel metal chelates were examined through the job's method in solutions. Correlation of all spectroscopic techniques states that NTM acts as a bi‐dentate NO ligand to afford octahedral complex geometry for all the investigated metal chelates. Thermodynamic and kinetics factors for various thermal degradation phases were calculated. Moreover, B3LYP/LANL2DZ/6‐311 g(d,p) theoretical study has been applied for estimating the MEP and quantum chemical reactivity descriptors of studied molecules. Moreover, the UV–Vis absorption spectra for the investigated molecules are predicted via the time‐dependent DFT (TD‐DFT) calculations. In addition, MOE‐ docking was tested on two different proteins, the receptor of (3HB5) breast cancer mutant oxidoreductase as well as the receptor of Glucosamine‐6‐phosphate synthase in complex with glucosamine‐6‐ phosphate of (2VF5) E.coli and COVID‐19 protease. The results recommended that the (NTMCo), (NTMNi), (NTMCu) and (NTMZn) complexes showed the highest inhibitory activity compared to the other NTM ligands as antimicrobial and breast cancer candidates. Furthermore, in‐vitro anti‐bacterial, anti‐fungal, cytotoxic and anti‐oxidant performances for the selected ligand as well as its chelates were studied. All metal chelates presented superiority, proceeding free organic ligand ineffective management, definitely NTMCu complex. [ABSTRACT FROM AUTHOR]

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]

New 2-[(4-[(4-methylphenyl)sulfonothioyl)methylene]aminobenzoic acid ligand-Co(II), Ni(II), and Cu(II) complexes are synthesized and characterized in this article. Elemental analysis, mass spectroscopy, conductivity tests, magnetic susceptibility, Fourier transform infrared spectroscopy, thermogravimetric analysis, electronic absorption spectroscopy, and density functional theory calculations were used to determine the coordination mode, and geometry of the synthesized compounds. The Schiff-base ligand was shown to be mononegatively charged and coordinate to metal ions in a bi-dentate mode through azomethine nitrogen (-CH=N-) and carboxylic Oxygen (-COOH). Density functional theory (DFT) calculations were performed in addition to the experimental data to assess the most probable structures of the complexes. In addition, the biological activities of these compounds were evaluated by in vitro antibacterial and antifungal assays. These novel Co(II), Ni(II), and Cu(II) compounds were shown to be active against a wide variety of microorganisms, including Gram-positive and Gram-negative bacteria, as well as fungi. Following that, molecular docking was used to analyze the complexes' interactions with bacterial proteins, validating the therapeutic potential of the metal-containing compounds. [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 aim of the present framework is to synthesize and characterize new cobalt(II) (C1), nickel(II) (C2), and copper(II) (C3) mixed‐ligand complexes incorporating bioactive 8‐hydroxyquinoline moiety, with synthesized 2‐(1H‐benzimidazol‐2‐yl)guanidine (BG) ligand, for investigating their antibacterial, antifungal, and anti‐inflammatory potential. The metal complexes structure had been elucidated by the use of a wide range of methods, including elemental analysis, Fourier transform infrared (FT‐IR), mass spectra, UV–vis spectra, magnetic susceptibility, thermogravimetric (TG) analysis, and the molar ratio technique of stoichiometry analysis. The resulted metal complexes were found to have octahedral structures in molar ratio of M:BG:Qu as 1:1:2. Density functional theory (DFT) had been used to determine the optimal molecular structure and quantum chemical properties of each material. After that, we looked into the metal complexes' anti‐inflammatory and antibacterial properties by testing them in vitro. The disc diffusion test showed that the metal complexes were far more potent against bacteria/fungi than the original ligands. The egg albumin denaturation technique showed that the metal complexes were more potent anti‐inflammatory candidates than the free ligands and comparable with the standard reference. Molecular docking analysis against 5JQ9, 6CLV, and cyclooxygenase‐2 (COX‐2; 5IKT) confirmed the bioactivity behavior of the metal complexes. C3 has the greatest binding affinity among the metal complexes tested. These findings proposed that the metal complexes could form the basis of future antibiotics and anti‐inflammatory candidates. Finally, the in vitro activities were reviewed in relation to the DFT and molecular docking data. [ABSTRACT FROM AUTHOR]

The wide biological actions of triazolotriazine hybrids, benzene‐sulfonamide derivatives, exhibit a good chance of displaying in vitro anti‐inflammatory effects. An operationally simple one‐pot, three‐component, and convenient synthesis method is used toward the synthesis of a series of diverse 2‐(2‐(4‐amino)‐1,3,5‐triazaspiro‐1,4‐dien‐2‐yl) hydrazinyl)‐N‐(4‐sulfamoylphenyl)‐2‐thioxoacetamides, which generated via reaction of 2‐hydrazinyl‐N‐(4‐sulfamoylphenyl)‐2‐thioxoacetamide, cyanoguanidine, and cyclic/acyclic ketones and were characterized by spectral analysis (IR, Nuclear Magnetic Resonance: 1H‐NMR, 13C‐NMR, and elemental analysis). The spirotriazolotriazine derivatives are obtained with up to 95% yield, and their structure–activity relationship was discussed. All compounds were tested for in vitro anti‐inflammatory potential using the inhibition of RBC hemolysis technique and COX inhibition assay. The results from RBC hemolysis technique demonstrated that almost all evaluated compounds exhibited significant in vitro anti‐inflammatory efficacy. More specifically, compounds 7, 8, and 12 have superior membrane stability over indomethacin as a standard drug. At concentrations of 400, 600, 800, and 1000 μg/mL, compound 12 demonstrated highly significant inhibition of RBC hemolysis with 95.2%, 97.3%, 98.9%, and 99.8%, respectively, compared with indomethacin at the same concentrations (94.5%, 97.3%, 98.5%, and 99.3%, respectively). COX assay indicated that compounds 7, 8, and 12 exhibited excellent COX‐2 inhibition percentage (98.51 ± 0.01, 98 ± 0.01, and 98.97 ± 0.06, respectively) at 150 μg/mL using indomethacin (97.3 ± 0.005). Furthermore, an investigation using molecular docking against COX‐2 (pdb ID: 5IKT) was used to analyze the anti‐inflammatory properties of all studied substances. When compared to indomethacin, molecular docking research showed a strong connection with the intended protein and an elevated docking score. According to in vitro anti‐inflammatory action and computational approach, they show promise as a therapeutic candidate for the treatment of inflammatory diseases. [ABSTRACT FROM AUTHOR]

Novel compounds with pharmacological activity were synthesized from Pd (II), Fe (III), Cr (III), Ni (II), and Cu (II) ions with 4‐{2‐(3‐carboxy‐1‐cyclopropyl‐6‐fluoro‐7‐piperazin‐1‐yl‐2,3‐dihydro‐1H‐quinolin‐4‐ylideneamino)‐phenylimino}‐1‐cyclopropyl‐6‐fluoro‐7‐piperazin‐1‐yl‐1,4‐dihydro‐quinoline‐3‐carboxylic acid (CFPD). The newly synthesized compounds have been investigated by 1H‐ and 13C‐NMR spectra, Fourier transform infrared spectra, CHN analyses, ultraviolet‐visible spectra, mass spectra, molar conductivity, and magnetic moment measurements. In addition, the pH profile of the CFPD complexes showed remarkable stability, and their stability constant was identified in solution. To find out essential characteristics for CFPD and its complexes and to investigate the molecular geometry, computational analysis occurred. Through its nitrogen and OH of carboxylate groups, the ligand interacted with the metal ions to form CFPDPd complex with a square planar geometry and CFPDCu, CFPDCr, CFPDNi, and CFPDFe complexes with octahedral geometry. The M:L ratio of 1:1 was demonstrated by the molar ratio and sequence variation techniques’ outcomes. The effect of the investigated CFPD imine ligand on bacterial community and its metal chelate was examined within vitro using a range of fungal and viral pathogens The findings showed that the effectiveness of antimicrobial went with the directive: CFPDPd complex when compared to the highly suppressor complex, fluconazol and ofloxacin as model medication. The novel ligand’s and its complexes’ in vitro cytotoxic potential against the Hep‐G2, MCF‐7, and HCT‐116 cell lines was also studied. The findings once more indicated that, when compared to vinblastine medication, the CFPDPd chelate is the most active agent. In addition, the complexes showed high reactivity in catching free radicals when their antioxidant activity was examined. By the application of viscosity, spectrum analysis, and gel electrophoreses, the interaction among metal chelates and DNA was determined. Studies on viscosity and spectrophotometric titration showed that every substance in test is a strong DNA binder. Increased hydrophobic and electrostatic interactions between aromatic rings could be the cause of this. In conclusion, these complexes have the potential to be effective bioactive agents. [ABSTRACT FROM AUTHOR]

ABSTRACT Novel compounds with pharmacological activity were synthesized from Pd(II), Fe(III), Cr(III), Ni(II), and Cu(II) ions with 1‐cyclopropyl‐6‐fluoro‐4‐(2‐hydroxy‐phenylimino)‐7‐piperazin‐1‐yl‐1,4‐dihydro‐quinoline‐3‐carboxylic acid (CFAP). The ligand's NH and OH groups allowed it to interact with the metals as a neutral tridentate. The investigated novel compounds were described using 1H and 13C NMR spectra, FT‐IR spectrums, TGA and UV–Vis (conductance of molecules), and CHN‐analysis. Additionally, the pH profile of the CFAP complexes indicated great stability, and the complexes' stability constant was discovered in the solution. To extract important properties for CFAP and its complexes, computational research was used, CFAPCu, CFAPCr, CFAPNi, and CFAPFe have octahedral geometry, while CFAPPd has square planar geometry. To investigate the molecular geometry, density functional theory calculations (DFT) were carried out. The molar ratio and continuous fluctuation data confirmed that the (M:L) ratio was (1:1). In vitro tests were conducted to evaluate Schiff base's antimicrobial action ligand and its metal chelates against fungal and bacterial infections. The findings showed that the antimicrobial efficacy is as follows: When CFAPPd is compared to fluconazol and ofloxacin as reference medications, it is the highly inhibitor complex. The novel CFAP ligand and its complexes were investigated for In vitro carcinogenic potential against Hep‐G2, MCF‐7, and HCT‐116 cell lines. As compared to the medication vinblastine, the results once again demonstrated that CFAPPd is the most active agent. Moreover, the complexes demnstrated strong reactivity in capturing free radicals when their antioxidant activity was investigated. Viscosity, spectral investigations, and gel electrophoreses were used to identify the interaction between metal chelates and DNA. Every examined compound is shown to be an enthusiastic DNA binder by viscosity and spectrophotometric titration investigations. The heightened hydrophobic and electrostatic interactions between aromatic rings could be the cause of this. Ultimately, these compounds could be regarded as promising bioactive substances. [ABSTRACT FROM AUTHOR]

5-(Cyanomethyl)-3-((5,5-dimethyl-3-oxocyclohex-1-en-1-yl)amino)-1H-pyrazole-4-carbonitrile (3) is used as a key for the synthesis of arylidenes 5a-fvia its reaction with some aldehydes 4a-f. 5-[(5,5-Dimethyl-3-oxocyclohex-1-en-1-yl)amino]-3-(2-imino-2H-chromen-3-yl)-1H-pyrazole-4-carbonitrile (7) was synthesized via the reaction of compound (3) with 2-hydroxybenzaldehyde in EtOH/piperidine. The target compounds were tested against cotton leafworm larvae in their second and fourth instar. The available data demonstrated that the LC50 values for commercial phenylpyrazole were 3.37 mg/L and 4.55 mg/L for the most affected synthesized compound, 5b. The chemical structure of compound 5b has two cyano moieties, a pyrazole ring and a chlorophenyl, which may be increasing it efficiency. Evaluation of the latent effects of the examined synthesized compounds on various biological parameters, including adult longevity, pupal weight, proportion of normal, deformed pupae, adult emergency, fecundity, and egg hatchability, was done in an additional effort to slightly improve insecticidal compounds. Twelve synthesized compounds were subjected to a molecular docking analysis against glutamate-activated chloride channels. Twelve artificial compounds with the PDB ID of 4COF were subjected to a molecular docking study against the gamma-aminobutyric acid receptor (GABA)., (© 2024 Wiley‐VCH GmbH.)

The main target of the current framework is the designing and synthesizing of novel iron(III), cobalt(II), and cupper(II) complex compounds emanating from bioactive nucleus, 4-hydroxy-2H-pyrano[3,2- c ]quinoline-2,5(6H)-dione ligand, to enhance comprehension as potential antibacterial, antifungal, and antioxidant alternatives by means of using DFT calculations and molecular docking investigation. Thus, the new complexes had been synthesized and characterized using various analytical techniques, including elemental analysis, infrared spectroscopy, mass spectrometry, UV spectroscopy, conductivity, and magnetic testing, as well as thermal analysis. The 4-hydroxy-2H-pyrano[3,2- c ]quinoline-2,5(6H)-dione ligand exhibits monobasic bidentate OO donor properties toward the metal core, as shown by its infrared spectroscopic characteristics. The use of thermal analysis techniques allows for the identification and characterization of water molecules present inside the complexes, as well as the determination of their distribution patterns. The molecular structures of free ligand and its metal complex compounds have been verified through the use of density functional theory (DFT) simulations. These simulations also provide a valuable understanding of the quantum chemical characteristics associated with these structures. In vitro experiments were conducted to evaluate the antioxidant, antibacterial, as well as antifungal and the properties of the free ligand and its corresponding complex compounds. DATA revealed that synthesized metal complex compounds have heightened biological efficacy as related to the unbound ligand. Furthermore, molecular docking analysis was done to understand the interactions between the studied compounds and proteins derived from Escherichia coli (pdb ID: 2vf5), Aspergillus flavus (pdb ID: 3cku), and humans (pdb ID: 5IJT), which are considered to be significant in drug design. Lastly, a correlation between in vitro efficacies with molecular docking data was done and analyzed., Competing Interests: The authors declare no competing financial interest., (© 2024 The Authors. Published by American Chemical Society.)