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Synthesis and DFT Study of the Complexation of Schiff Base Derived Curcumin and L-Tyrosine with Al(III), Ag(I), and Pb(II) Metal Ions
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The multi-dentate Schiff base ligand (H2L), where H2L=2,2'-(((1,3,5,6)-1-(3-((l1-oxidaneyl)-l5-methyl)-4-hydroxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hepta-1,6-di ene-3,5-diylidene)bis(azaneylylidene))bis(3-(4-hydroxyphenyl)propanoic acid), has been prepared from curcumin and L- Tyrosine amino acid. The synthesized Schiff base ligand (H2L) and the second ligand 1,10-phenanthroline (phen) are used to prepare the new complexes [Al(L)(phen)]Cl, K[Ag(L)(phen)] and [Pb(L)(phen)]. The synthesized compounds are characterized by magnetic susceptibility measurements, micro elemental analysis (C.H.N), mass spectrometry, molar conductance, FT-infrared, UV-visible, atomic absorption (AA), 13C-NMR, and 1H-NMR spectral studies. The characterization of the synthesized complexes shows that the environment surrounding the central metal ion in the complexes adopted a distorted octahedral configuration. Moreover, the conductivity measurements show a non-electrolytic character for the [Pb(L)(phen)] complex and an electrolytic character for the [Al(L)(phen)]Cl and K[Ag(L)(phen)] complexes. The experimental infrared data are supported by density functional theory (DFT) calculations using the B3LYP level of theory and LANL2DZ basis set. The vibrational frequencies of the molecules are computed using the optimized geometry obtained from the DFT calculations. The calculated vibrational frequencies have been compared with obtained experimental values. 1H and 13C-NMR chemical shifts were computed for the H2L ligand using the DFT/GIAO method. Additionally, the molecular electronic structures of the complexes have been investigated by DFT calculations.

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Publication Date
Thu Jun 30 2011
Journal Name
Al-khwarizmi Engineering Journal
Extraction of Zn (II) and Cu (II) Ions Using PEG (300) - KCl Salt Aqueous Two-Phase Systems
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In this paper the process of metal ions extraction (Zn(II) and Cu(II)) was studied in PEG-KCl aqueous two phase system was investigated without using an extracting agent. The experimental runs were performance at constant temperature (25 oC), constant mixing time (30 min), and constant PH of the solution (about 3). The effect of KCl salt concentration (from 10% to 25%), volumetric phase ratio of PEG solution to KCl solution (from 0.5 to 2), and the initial metal ion concentration (from 0.25 ml to 2 ml of 1 gm/L solution) were investigated on the percent extraction of Zn(II) and Cu(II). The results indicated that the percent extraction of metal ions increase with increasing of salt concentration and phase ratio, and slightly de

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Synthesis, characterization, molecular docking, ADMET prediction, and anti-inflammatory activity of some Schiff bases derived from salicylaldehyde as a potential cyclooxygenase inhibitor
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A series of Schiff base-bearing salicylaldehyde moiety compounds (1-4) had been designed, synthesized, subjected to insilico ADMET prediction, molecular docking, characterization by FT-IR, and CHNS analysis techniques, and finally to their Anti-inflammatory profile using cyclooxygenase fluorescence inhibitor screening assay methods along with standard drugs, celecoxib, and diclofenac. The ADMET studies were used to predict which compounds would be suitable for oral administration, as well as absorption sites, bioavailability, TPSA, and drug likeness. According to the results of ADME data, all of the produced chemicals can be absorbed through the GIT and have passed Lipinski’s rule of five. Through molecular docking with PyRx 0.8, these

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Publication Date
Sun Jul 01 2007
Journal Name
Journal Of The Faculty Of Medicine Baghdad
Association of HLA (Class I & II) and Susceptibility to Hydatid Cyst Disease
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Background: Hydatid cyst disease is a parasitic zoonotic disease caused by genus Echinococcus. This disease believed to has genetic background in it's aetiopathogenesis course .
The aim of this study is to shed light on the possible correlation between HLA-class I (A,B,C) & HLA-class II (DR & DQ) antigens and the susceptibility to this disease.
Patients & Methods: Fifty patient with hydatid cyst disease before undergoing surgical operation were investigated for HLA. Class I and class II by using microlymphocytotoxicity test. The results were compared with 115 healthy control.
Results: Significant increased trend of HLA-A28 and A-11, -B18 and B-35, -DR3 and DR-11 (P<0.001, P<0.01) in pat

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Synthesis, Characterization and Antibacterial Activity of 1,4-di[ aminomethylene carboxyl] phenylene (H2L) and its Complexes Co(II), Cu (II), Zn(II) and Cd (II)
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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Interactions of some metal ions with Nitrogenous bases present in Nucleotides
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Acidity constants at 30co and 0.125 ionic strength have been determined for the Nitrogous bases of nucleic acid; cytocine, uarcil and thymine, and found to be 3.55 x10-19 , 1.44 x10 -19 and 7.24 x10 -20 respectively. Stability constants of these bases with Thorium and uranyl ions have been determined. Results showed that metal ions Thorium and uranyl ions behave as hard acids and the nitrogenum bases behave as Hard bases according to Pearson's definition .Hardness – softness parameters for these ligands were calculated ,stability constants of complexes with metal ions could be arranged as follows :- Cytosine > Uracil > Thymine .

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis, Structural Studies of Some New Transition Metals Complexes of Semicarbazide hydro chloride Schiff Base Derivatives
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A new series of transition metal complexes of Cu(II), Ni(II), Co(II) and Fe(III) have been synthesized from the Schiff base (L1) and (L2) derived from Semicarbazide hydro chloride and 4-chlorobenzaldehyde or 4-bromobenzaldehyde. The structural features have been arrived from their elemental analyses, magnetic susceptibility, molar conductivity, IR, UV-Vis. and 1H NMR spectral studies. The data show that the complexes have composition of [M(L)2](NO3)2 and [Fe(L)2 (NO3)2](NO3) where the M=Co(II),Ni(II) and Cu(II) ;L=L1and L2 type. The magnetic susceptibility and UV-Vis spectral data of the complexes suggest a square planer geometry for Co(II) and Cu(II) but Fe(III) octahedral geometry and Ni(II) tetrahedral geometry around the central metal i

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Publication Date
Wed Jun 24 2020
Journal Name
Systematic Reviews In Pharmacy
Synthesis, Characterization and Spectroscopic Study of New Metal Complexes form Heterocyclic Compounds for Photostability Study
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In present project, new Schiff base of 4, 4'- (((1E, 1'E)-1,4-.phenylenebis- (methane-ylylidene))-bis-(azane-ylylidene)) bis-(5-(4-chlorophenyl) -4H -1,2,4-triazole-3-thione) (L3) has been synthesized by condensation of 4-amino-5-(4-chlorophenyl)-2,4-dihydro-3H-1,2,4-triazole-3-thione with benzene-1,4-dicarboxaldehyde. The new asymmetrical Schiff base (L3) used as a ligand to synthesize a new complex with Co(II), Ni(II), Cu(II), Pd(II), and Pt(IV) metal ions by 1:2 (Metal: ligand) ratio. New ligand and their complexes have been exanimated and Confirmed by Fourier-transform infrared (FT-IR), Ultraviolet-visible (UV-visible), Proton nuclear magnetic resonance (1HNMR), carbon13 nuclear magnetic resonance (13CNMR), carbon-hydrogen nitrogen sulf

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Scopus
Publication Date
Tue Apr 24 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Synthesis and Antifungal Activity Against of Candida Species for Some New Heterocyclic Compounds Containing Schiff Base , Oxazepine , Indoline or Imidazolo Units and Their Spectral Characterization
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       The objective of this study is to test In Vitro the twenty chemical compounds that contains Schiff base or oxazepine, indoline, imidazolo units in concentrations( 50, 100, 150) mg / dl as antifungal activity, against three pathogenic Candida species  that occur in humans. We tested one isolates of

   ) Candida albicans ,Candida glabrata and Candida krusei). All these species affect human health . The study was carried out in the Laboratory of Public Health , directly of health for the period from May 2016 to April 2017  , Candida spp isolates used in this study were collected from patients admitted at  some private c

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Publication Date
Sat Jan 01 2005
Journal Name
Al-fath Journal
Synthesis And Characterisation Of Some Lanthanide Ion(III) ComplexesWith Mixed Ligands (Nicotinamide And Benzimidazole)
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Complexes of Lanthanide ione Ln(III) =La(III) , Ce(III),Pr(III) and Nd(III) withligands of nicotinamide (na) and Benzimidazole (BIMD) have been prepared withgeneral formula [M(na)3(BIMD)3](NO3) where :M = Ln(III) = La(III) , Ce(III) , Gd(III) , Nd(III) .Na = nicotinamide = C7H6N2OBIMD = Benzimidazole = C7H6N2All compounds have been characterized by spectroscopic methods [FT-IR , UV-VIS ,AAS] , microanalysis (C.H.N) Along with conductivity measurements , solubility ,melting point , theroitical measurment by using chem office 3D prog .Model (2000) .Frome the above data the proposed moleculer structure for all complexes with its ionsis octahydral geometries

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Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
Preparation, spectral characterization, structural study, and evaluation of antibacterial activity of Schiff base complexes for VOII, CrIII, MnII, ZnII,CdII and CeIII
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A new series of metal ions complexes of VO(II), Cr(III), Mn(II), Zn(II), Cd(II) and Ce(III) have been synthesized from the Schiff bases (4-chlorobenzylidene)-urea amine (L1) and (4-bromobenzylidene)-urea amine (L2). Structural features were obtained from their elemental microanalyses, magnetic susceptibility, molar conductance, FT-IR, UV–Vis, LC-Mass and 1HNMR spectral studies. The UV–Vis, magnetic susceptibility and molar conductance data of the complexes suggest a tetrahedral geometry around the central metal ion except, VOII complexes that has square pyramidal geometry, but CrIII and CeIII octahedral geometry. The biological activity for the ligand (L1) and its Vanadium and Cadmium complexes were studied. Structural geometries of com

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