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Mixed-ligand complexes of ampicillin derived Schiffbase ligand and Nicotinamide: Synthesis, physico-chemical studies, DFT calculation, antibacterial study and molecular docking analysis
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A novel series of mixed-ligand complexes of the type, [ML 1 (L 2 ) 3 ]Cl x [M = Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiffbase (HL 1 ) as main ligand, nicotinamide (L 2 ) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL 1 was prepared by the interaction of ampicillin drug and 4-chlorobenzophenone. The synthesized mixed ligand complexes were characterized by elemental analysis, UV-Vis, FT-IR, 1 H-NMR, 13 C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiffbase ligand, HL 1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxy- gen atoms, whereas the secondary ligand L 2 (nicotinamide, Nam) coordinated through pyridine nitrogen atoms. The synthesized complexes exhibited significant antimicrobial activity when evaluated against P. pseudomonas, E. coli, S. aureus and B. subtilis microbes. The DFT calculations were also carried out to as- certain the bonding insights into the structure. In addition, molecular docking analysis was performed carried out to know the interactions between complexes and their probable binding sites in penicillin binding protein (PBP2). Moreover, drug-likeness and toxicity of the compounds were also performed to predict the suitability of the complexes as drugs.

Publication Date
Wed Apr 25 2018
Journal Name
Oriental Journal Of Chemistry
Diagnosis, Structure, and In vitro Antimicrobial and Antifungal Evaluation of some Amino benzoic acids, derived Ligand Schiff base and their Mixed Complexes with Cu(II), Hg(II), Mn(II), Ni(II) and Co(II)
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Publication Date
Sun Dec 04 2016
Journal Name
Baghdad Science Journal
Synthesis, Characterization, Antimicrobial and Theoretical Studies of V(IV),Fe(III),Co(II),Ni(II), Cu(II), and Zn(II)Complexes with Bidentate (NN) Donar Azo Dye Ligand
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The new 4-[(7-chloro-2,1,3-benzoxadiazole)azo]-4,5-diphenyl imidazole (L) have been synthesized and characterized by micro elemental and thermal analyses as well as 1H.NMR, FT-IR, and UV-Vis spectroscopic techniques. (L) acts as a ligand coordinating with some metal ionsV(IV), Fe(III), Co(II), Ni(II), Cu(II), and Zn(II). Structures of the new compounds were characterized by elemental and thermal analyses as well as FT-IR and UV-Vis Spectra. The magnetic properties and electrical conductivities of metal complexes were also determined. Study of the nature of the complexes formed in ethanol following the mole ratio method.. The work also include a theoretical treatment of the formed complexes in the gas phase, this was done using the (hyperch

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Publication Date
Tue Feb 04 2020
Journal Name
Applied Organometallic Chemistry
Phosphorus Schiff base ligand and its complexes: Experimental and theoretical investigations
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A phosphorus‐containing Schiff base was prepared from bis{3‐[2‐(4‐amino‐1,5‐dimethyl‐2‐phenylpyrazol‐3‐ylideneamino)ethyl]indol‐1‐ylmethyl}phosphinic acid and paraformaldehyde as a novel antibacterial compound. The reaction of the Schiff base ligand with VO(IV), Ni(II), Co(II), Cu(II), Zn(II), Cd(II), Hg(II), Pd(II) and Pt(IV) led to binuclear species of metal complexes, depending on the ratio of metal ion and ligand. The ligand and its complexes were investigated using elemental analysis, Fourier transform infrared, 1H NMR, 13C NMR, UV–visible and mass spectra, thermogravimetric analysis, conductivity measurements and thermal analysis. The results showed that the S

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Publication Date
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Synthesis, Spectroscopic Studies and Biological Activities of Mixed Metal (III) Complexes of Uracil with 1, 10-Phenanthroline
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New complexes of the [M(Ura)(Phen)(OH2)Cl2]Cl.2H2O type, where (Ura) uracil ; (Phen) 1,10-phenanthroline hydrate; M (Cr+3 , Fe+3 and La+3) were synthesized from mix ligand and characterized . These complexes have been characterized by the elemental micro analysis, spectral (FT-IR., UV-Vis, 1HNMR, 13CNMR and Mass) and magnetic susceptibility as well the molar conductive mensuration. Cr+3, Fe+3 and La+3- complexes of six–coordinated were proposed for the insulated for three metal(III) complexes for molecular formulas following into uracil property and 1,10-phenanthroline hydrate present . The proposed molecular structure for all metal (III) complexes is octahedral geometries .The biological activity was tested of metal(III) salts, liga

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Publication Date
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Synthesis, Spectroscopic Studies and Biological Activities of Mixed Metal (III) Complexes of Uracil with 1, 10-Phenanthroline
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New complexes of the [M(Ura)(Phen)(OH2)Cl2]Cl.2H2O type, where (Ura) uracil ; (Phen) 1,10-phenanthroline hydrate; M (Cr+3 , Fe+3 and La+3) were synthesized from mix ligand and characterized . These complexes have been characterized by the elemental micro analysis, spectral (FT-IR., UV-Vis, 1HNMR, 13CNMR and Mass) and magnetic susceptibility as well the molar conductive mensuration. Cr+3, Fe+3 and La+3- complexes of six–coordinated were proposed for the insulated for three metal(III) complexes for molecular formulas following into uracil property and 1,10-phenanthroline hydrate present . The proposed molecular structure for all metal (III) complexes is octahedral geometries .The biological activity was tested of metal(III) salts, ligands

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Publication Date
Sat Feb 28 2026
Journal Name
Journal Of Molecular Structure
Synthesis, Characterization, Molecular Docking and anti-corrosion activities of new Pyrimidine Derivatives
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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, molecular docking and anti-corrosion activities of new pyrimidine derivatives
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In the present study, chalcone derivatives were synthesized via the Claisen-Schmidt condensation of 2-methyl acetanilide or 4-nitro acetanilide with p-dimethyl amino benzaldehyde in an ethanolic sodium hydroxide solution. The resulting chalcone reacted with urea or thiourea to produce several novel pyrimidine derivatives. All the synthesized compounds were characterized by FTIR, 1HNMR and 13CNMR spectroscopy. Before the synthesis process, molecular docking studies were performed to evaluate the potential of the synthesized molecules as drug candidates. Thus, molecular docking studies were performed using the CCDC GOLD suite (version 2025). The molecular docking results showed that the synthesized molecules had a noticeable affinity towards

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Publication Date
Mon Jun 01 2009
Journal Name
Engineering And Technology Journal
Synthesis and study of the Novel tetradented ligand type N2O2 and its complexes with (Mn (II) ,Co (II) ,Ni (II) and Cu(II)) ions
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A new Schiff base ligand Bis-1,4-di[N-3-(2-hydroxy-1-amino)- acetophenonylidene] benzylidene [L] and its complexes with (Mn(II) ,Co(II) ,Ni(II and Cu(II)) were synthesized . The ligand was prepared in two steps. In the first step a solution of (terphthalaldehyde) in methanol reacts under reflux with (p-aminoacetophenone) to give an intermediate compound [1-[3-({4-[(3-Acetyl-phenylimino)-methyl]-benzylidene}-amino)-phenyl]- ethanone which reacts in the second step with (2-Amino-phenol) giving the mentioned ligand. The complexes were synthesized by addition the corresponding metal salt solution to the solution of the ligand in methanol under reflux in (1:1) metal to ligand ratio. On the basis of, molar conductance, I.R., UV-Vis, HPLC, chlorid

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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
Mon Jan 01 2018
Journal Name
J. Of University Of Anbar For Pure Science
Synthesis, spectral Characterization and studies of Some Divalent Metal Ion Complexes with Ligand of [3-(1H-indol- 3-yl)-2-(3-(4-methoxybenzoyl)thiouereido)propanoic acid] (MTP
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In this work, prepared new ligand[3- (1H-indol-3-yl) -2- (3-(4- methoxybenzoyl)thiouereido) propanoic acid](MTP) has been synthesized by reaction of 4-Methoxybenzoyl isothiocyanate with tryptophane(1:1), The ligand was characterized by elemental microanalysis C.H.N.S, FT-IR, UV-Vis and 1H,13C NMR spectra, Some transition metals complexes of this ligand were prepared and characterized by FT-IR, UV-Vis spectra, conductivity measurements, magnetic susceptibility and atomic absorption, From obtained results the molecular formula of all prepared complexes were [M(MTP)2] (M+2 =Mn, Co, Ni, Cu, Zn, Cd and Hg), the proposed geometrical structure for all complexes were tetrahedral except copper complex has a square planer geometry around metallic ion

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