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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
Thu Jan 01 2026
Journal Name
Journal Of Global Pharma Technology
Synthesis, Physiochemical and Thermal Study of Some Transition Metal Complexes with Chelating Ligand and Study their Theoretical Treatments
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Complexes of Cr+3, Ni+2 and Cu+2 with the ligand 2-(p- nitrobenzoyl) thiobenzimidazol) (L) were prepared and characterized by FT-IR ,UV-Visible, TG analysis ,Atomic absorption spectroscopy , Molar conductivity and magnetic moments measurements .The general formula has been suggested for all the prepared complexes [Cr(L)2Cl2]Cl.4H2O, [Ni(L)2(H2O)2]Cl2.2H2O and [Cu(L)2(H2O)2]Cl2.2C2H5OH to be an octahedral geometry. A theoretical treatment of these compounds in gas phase was done using HyperChem.8.7 program. Semi –empirical PM3 method was performed to evaluate the ∆H° ƒ, ∆ Eb and ∆ET for all compounds, also vibration frequencies, electronic spectra and electrostatic potential HOMO and LUMO energies for the ligand was estimated to de

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Publication Date
Wed Sep 05 2018
Journal Name
Journal Of Education And Scientific Studies
Ligand-Mixed New of Evaluation Bacterial and Characterization ,Synthesis Some with phenanthroline1,10- and Dithiocarbamate Containing Complexes ions M
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(phen) (L(M [formula general a with complexes ligand-mixed new of series A methods analyses different by characterised and synthesised been have ,ligand arysecond as phenanthroline1,10- = phen and ligand primary as dithiocarbamate-1-azolebenzoimid-H-1)sulfinyl)methyl)yl-”-2pyriden)trifluroethoxy2,2,2- “(-4-methyl3-(((2-Sodium = L,ZnIIandCdII,CuII,NiII,CoII= M where,Cl)]phen)(L(Pd [Cland]2)O2H( ligands to metal ,moments magnetic and ,elementalanalysis ,spectrum mass ,surementsmea conductivity ,analysis thermal ,spectroscopy Vis-UV ,IR-FT ,NMR-C,13 H1 such dithiocarbamate the with formed coordination anisobidentate that showed spectra IRFT The.)phen:dithiocarbamate:M) (1:1:1(be to found been has complexes all in ratio nitrogen th

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis, Spectral Studies, and Theoretical Treatment of some New Metal Complexes with Tridentate Ligand (Schiff and Mannich Base)
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New metal ions complexes of tridentate ligand (1-((dicyclohexylamino) methyl)-3-(1,5-dimethyl-3-oxo-2-phenyl-2,3-dihydro-1H-pyrzol-4-ylimino) indolin-2-one) have been synthesized and characterized by chemical-physical analysis. The ligand acts as a tridentate for the complexation reaction with all metal ions. The new complexes, possessing the general formula [M(L)Cl]Cl where M=[Ni(II), Cu(II), Zn(II), Pd(II), Cd(II), Pt(IV) and Hg(II) ] ,show tetrahedral geometry. All complexes ,except Pd(II) complex which has a square planar geometry and Pt(IV) which show an octahedral geometry. The geometry of the prepared compounds has been proposed in another method theoretically by using one of the calculation molecular programs (Hype

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Publication Date
Sun Sep 07 2008
Journal Name
Baghdad Science Journal
The antiviral activity of the compound chalcone (4-ethoxy-2-hydroxy-4, 6-dimethoxy-chalcone) against rubella virus in vitro
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The studies on the antiviral compound chalcone in vitro in both tissue and organ culture systems against rubella virus glass that this compound relatively non toxic to the cell culture and organ culture of the concentration of 8 ug/ml or less, chalcone have significantly antiviral activity against rubella virus in tissue culture and organ culture. We find that a concentration of 0.03ug/ml or more inhibit the IOOTCID50 of rubella virus. The therapeutic index (TI) used in this study to evaluate the drug, the (TI) which is the ratio of the dose of drug which is just toxic (Maximum tolerated dose) to the dose which is just effective (Minimum effective dose). If this index is one or less it not possible to use the drug under the conditions outli

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Publication Date
Tue Sep 01 2020
Journal Name
Al-nahrain Journal Of Science
Spectrophotometric Determination of Co(II) in Vitamin B12 Using2-(biphenyl-4-yl)-3-((2-(2,4-dinitrophenyl) hydrazono)methyl) imidazo [1,2-a]pyridine as Ligand by Flow Injection–Merging Zone Analysis
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Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
Molecular study of the relationship of gene expression of some genes with the temperature variation of bacterial growth
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Pseudomonas aeruginosa is an opportunistic pathogen responsible for serious infections. At least three different exopolysaccharides, alginate, polysaccharide synthesis locus (Psl), and pellicle exopolysaccharide (Pel) make up the biofilm matrix in P. aeruginosa . The effect of temperature on the biofilm formation and gene expression was examined by microtiter plate and real-time quantitative polymerase chain reaction (qRT-PCR). To be able to determine the effect of temperature on biofilm formation and gene expression of P. aeruginosa, 303 clinical and environmental samples were collected. Pseudomonas aeruginosa was isolated from 61 (20.1%) and 48 (15.8%) of the clinical and e

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Scopus (3)
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Publication Date
Wed Jun 01 2016
Journal Name
Transactions On Engineering And Sciences
Synthesis and Antibacterial Activities of Some mixed ligand complexes
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New complexes of M(II) with mixed ligand of 5-Chlorosalicylic acid (CSA) C7H5ClO3 as primary ligand and L- Valine (L-Val) C5H11NO2 as a secondary ligand were prepared and characterized by elemental analysis (C.H.N), UV., FT-IR, magnetic susceptibility, µeff (B.M) as well as the conductivity measurements (Λm ). In the complexes, the 5-chlorosalicylic acid is bidentate in all complexes coordinating through –OH- and –COO- groups; also L-Valine behaves as a bidentate ligand in all complexes through –NH2 and –COO- groups. These five mixed ligand complexes formulated as Na3[M(CSA)2(L-Val)]. The proposed molecular structure for all complexes is octahedral geometries. The synthesis complexes were tested in vitro for against four bacteria

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Publication Date
Wed Apr 27 2016
Journal Name
Transactions On Engineering And Sciences
Synthesis and Antibacterial Activities of Some mixed ligand complexes
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New complexes of M(II) with mixed ligand of 5-Chlorosalicylic acid (CSA) C7H5ClO3 as primary ligand and L- Valine (L-Val) C5H11NO2 as a secondary ligand were prepared and characterized by elemental analysis (C.H.N), UV., FT-IR, magnetic susceptibility, μeff (B.M) as well as the conductivity measurements (Λm ). In the complexes, the 5-chlorosalicylic acid is bidentate in all complexes coordinating through –OH- and –COO- groups; also L-Valine behaves as a bidentate ligand in all complexes through –NH2 and –COO- groups. These five mixed ligand complexes formulated as Na3[M(CSA)2(L-Val)]. The proposed molecular structure for all complexes is octahedral geometries. The synthesis complexes were tested in vitro for against four bacteria

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Publication Date
Wed Apr 20 2016
Journal Name
Transactions Of Engineering And Sciences
Synthesis and Antibacterial Activities of Some mixed ligand complexes
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New complexes of M(II) with mixed ligand of 5-Chlorosalicylic acid (CSA) C7H5ClO3 as primary ligand and L- Valine (L-Val) C5H11NO2 as a secondary ligand were prepared and characterized by elemental analysis (C.H.N), UV., FT-IR, magnetic susceptibility, μeff (B.M) as well as the conductivity measurements (Λm ). In the complexes, the 5-chlorosalicylic acid is bidentate in all complexes coordinating through –OH- and –COO- groups; also L-Valine behaves as a bidentate ligand in all complexes through –NH2 and –COO- groups. These five mixed ligand complexes formulated as Na3[M(CSA)2(L-Val)]. The proposed molecular structure for all complexes is octahedral geometries. The synthesis complexes were tested in vitro for against four bacteria

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Publication Date
Tue Jul 17 2018
Journal Name
Journal Of Global Pharma Technology
Preparation, Characterization and Biological Activity Studies of Some Metal Complexes with New Schiff Base for Trimethoprim Ligand
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A new ligand complexes have been synthesis from reaction of metal ions of MnII , CoII , NiII , CuII , ZnII , CdII and PdII with schiff base [(E)-1-((2-amino-5-(3, 4, 5-trimethoxybenzyl) pyrimidin-4-ylimino) methyl) naphthalen-2-ol [HL)]. The prepared [HL] was characterized by FT-IR, UV-Vis spectroscopy, 1H13CNMR spectra Mass spectra and melting point. The compounds were characterized by techniques UV-Vis and FT-IR spectral studies, micro analysis (C.H.N), determination of atomic absorption, chloride content, molar conductivity measurements, magnetic susceptibility and melting point. The ligand acts as a monobasic tridentate, coordinating through deprotonated phenolic O and azomethine N atoms. The compounds are neutral electrolytic in dimeth

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