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DFT, anticancer, antioxidant and molecular docking investigations of some ternary Ni(II) complexes with 2‑[(E)‑[4‑(dimethylamino) phenyl]methyleneamino]phenol
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The biological activities of some ternary nickel complexes with a Schiff base obtained from 4-dimethylaminobenzaldehyde and 2-aminophenol have been reported. The Schiff base ( HL1) acts as a primary ligand whereas, anthranilic acid ( HL2), 2-nitroaniline ( HL3), alanine ( HL4) and histidine ( HL5) act as secondary ligand or co-ligand. The anticancer activity of these compounds was studied against human colon carcinoma (HCT-116), human hepatocellular liver carcinoma (HEPG-2) and human breast carcinoma (MCF-7) cell lines. As per the results, the compounds were active against the cell lines. The antioxidant activity of the same compounds was evaluated using DPPH (1,1-diphenyl-2-picryl-hydrazyl) radical scavenging and compared with ascorbic acid. The DFT computations for these compounds were made to understand the bonding mode by a GAUSSIAN 09 program. Moreover, a docking analysis using Autodock 4.2 software package was carried out against the tyrosine kinase receptor (PDB ID: 1M17). In addition, QSAR investigation was also performed to understand the biological potency of the ligand.

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Synthesis and Characterization of 2-(2-hydroxy-phenyl)-3-(-R- benzothiazol-2-yl)
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were prepared by condensation of 6-R-2amino bcnzothiazol with Salicyldehyde.These Schiff bases were found to reach with maleic anhydride and citraconic to give

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Publication Date
Mon May 01 2017
Journal Name
Al-mustansiriyah Journal Of Science
Synthesis, characterization and antibacterial Evaluation for mixed-ligand Complexes of Nickle (II), Manganese (II), Copper (II), Cobalt (II) and Mercury (II) with Tetradentate
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Publication Date
Mon Feb 20 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis of Some New 2-thioxoimidazolidin-4-one Derivatives
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This research includes the synthesis of new series of heterocyclic compounds. Reaction of 2-nitro benzylidene)thiosemicarbazide(1) with ethyl chloro acetate gave (2-nitro benzylidene amino)-2-thioxomidazolidine-4-one(2) ,treatment(2) with methyl iodide to give(3)which was reacted with hydrazine to give 2-hydrazinyl-1-[(2-nitrobenzylidene)amino]- 1H-imidazol-5(4H)-one, andreation of compound(2) with aromatic aldehydes to give 5arylidene -3-({2-nitro benzylidene}amino)2-thioxo-3,5-dihydro-4H-imidazole-4-one(5a,5b), which was reacted with ethyl aceto acetate to give 4-aryl-1-[2-nitrobenzylidene, amino -6oxo-2-thioxo octa hydro-1H-benzo[d]imidazole-5-carboxylate and followed synthesis of βlactamederivtives(9a,9b) by treatment derivatives(

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Publication Date
Mon Sep 25 2023
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization, Biological Activity and Thermal Study of New Complexes [Ni II, Hg II and La III] from Mixed Ligands (Curcumin and Azo compounds type N2O2)
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The compound [L] was produced in the current study through the reaction of 4-aminoacetophenon with 4-methoxyaniline in the cold, concentrated HCl with 10% NaNO2. Curcumin, several transition metal complexes (Ni (II), La (III), and Hg (II)), and compound [L] were combined in EtOH to create new complexes. UV-vis spectroscopy, FTIR, AA, TGA-DSC, conductivity, chloride content, and elemental analysis (CHNS) were used to describe the structure of produced complexes. Biological activities against fungi, S. aureus (G+), Pseudomonas (G-), E. coli (G-), and Proteus (G-) were demonstrated using complexes. Depending on the outcomes of the aforementioned methods, octahedral formulas were given as the geometrical structures for each created comp

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Publication Date
Tue Jul 15 2008
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
riol] and its Complexes with Co", Ni 9, Cu º, and Znº.
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The reaction of 2, 4, 6-trihydroxyactophenonemonohydrate with hydrazine monohydrate was realized under reflux in methanol and a few drops of glacial acetic acid were added to give the (intermediate) 2-(1-hydrazono-ethyl)-benzene-1, 3, 5-triol, which reacted with salicylaldehyde in methanol to give a new type (NO) ligand [HL][(2-1-[(2-hydroxy-benzyliidene)-hydrazono]-ethyl) benzene-1, 3, 5-triol. The ligand was reacted with Mcl.(where M-Co, Ni, Cu, and Zn) under reflux in methanol with (l: 1) ratio to give complexes of the general formula [M (HL)]. All compounds have been characterized by spectroscopic methods I" H NMR, IR. UV-Vis, HPLC, atomic absorption] microanalysis along with conductivity measurement. From the above data the proposed mo

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Publication Date
Sat Jul 01 2023
Journal Name
Indones. J. Ch Em
Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions
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Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5- trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion (𝐶􀬶𝑂􀬶 􀬶􀬿) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional th

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Publication Date
Mon Aug 29 2022
Journal Name
Indonesian Journal Of Chemistry
Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions
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Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calcul

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Publication Date
Mon Feb 13 2023
Journal Name
Journal: Aip Conference
Composition, Depiction, Antibacterial, Antioxidant, and Cytotoxicity activities studies of A New Nano-Sized Binuclear Metal (II) Schiff Base complexes
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Abstract In the current contribution, a novel binuclear nickel(II) and zinc(II) complexes were prepared from a hexadentate ligand prepared via condensation of 3,3'-Bipyridine-6,6'-dicarbaldehyde , 2-amino-5-chlorobenzaldehyde and 2-Aminophenol .The symmetric ligand (H2DTPE) and its metal complexes were illustrated utilizing various techniques of physicochemical containing magnetic moment, analytical analysis and spectroscopy of mass, IR, 13C and 1H NMR, TGA and UV-Vis. The particles of MO Nanoscale were created from the labeled complex applying the ways of pyrolysis and utilizing methods of XRD, FT-IR, and FE-SEM, that specified close compatibility with the typical pattern for nanoparticles of NiO, ZnO and appeared the reasonable size in

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Publication Date
Sat May 27 2017
Journal Name
Journal Of Pharmaceutical Sciences And Research
Synthesis, Preliminary Antimicrobial Evaluation and Molecular Docking of new Schiff bases of Ceftizoxime
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Schiff bases of Ceftizoxime sodium were synthesized in an attempt to improve the antimicrobial spectrum of Ceftizoxime. Aminothiazole ring of Ceftizoxime is linked directly through an imino group to different aromatic aldehydes reacted by nucleophilic addition using trimethylamine (TEA), as a catalyst and refluxed in methanol. The antimicrobial activity was evaluated for such Schiff bases using disc diffusion method. Molecular docking was conducted on certain penicillin-binding proteins (PBPs) and carboxypeptidases using 1- click docking software. Schiff bases of Ceftizoxime were prepared with reasonable yields and their chemical structures were confirmed by spectral analysis (FTIR, 1H-NMR) and elemental microanalysis (CHNS). The antibacter

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Publication Date
Sun Apr 16 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Characterization of Some O-[2-{''2Substituted Aryl (''1,''3,''4 thia diazolyl) ['3,'4-b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime Derivatives.
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In this study new derivatives of O-[2-{''2-Substituted Aryl (''1,''3,''4 thia diazolyl) ['3,'4b]-'1,'2,'4- Triazolyl]-Ethyl]-p- chlorobenzald oxime (6-11) have been synthesized from the starting material p-chloro – E- benzaldoxime 1. Compound 2 was synthesized by the reaction of p-chloro – E- benzaldoxime with ethyl acrylate in basic medium. Refluxing compound 2 with hydrazine hydrate in ethanol absolute afforded 3. Derivative 4 was prepared by the reaction of 3 with carbon disulphide, treated of compound 4 with hydrazine hydrate gave 5. The derivatives (6-11) were prepared by the reaction of 5 with different substitutes of aromatic acids. The structures of these compounds were characterized from their melting points, infra

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