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Mixed-ligand complexes of ampicillin derived Schiff base 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, [ML1(L2)3]Clx [M= Cr(III), Fe(III), Co(II),Ni(II), Cu(II), Cd(II) and Hg(II), n = 2, 3], was synthesized using Schiff base (HL1) as main ligand, nicotinamide (L2) as secondary ligand, and the corresponding metal ions in 1:3:1 molar ratio. The main ligand, HL1 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,1H-NMR,13C-NMR and TG/DTG studies. In the mixed-ligand complexes, the Schiff base ligand, HL1 showed coordination to the central metal ion in tridentate manner via azomethine nitrogen, β-lactam ring oxygen and deprotonated carboxylic oxygen atoms, whereas the secondary ligand L2 (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 ascertain 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.

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Publication Date
Mon Jun 03 2024
Journal Name
Research Journal Of Chemistry And Environment
Molecular study of two medicinal leech species
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he genus Hirudo is an invertebrate animal that got major concerns to human. However, genetics of Hirudo has been unwell considered in Iraq. In order to gain a deeper understanding in the outline of the genetic of Hirudo that were used in alternative medicine clinics, nineteen specimens of Hirudo were obtained. Fourteen of them (H.verbana, n=10; H. orientalis, n=4) were obtained from some different clinics and scientific centres in Baghdad, Iraq between January and March 2022, these specimens were considered as non-local leeches. The other (native isolates) leeches (H. orientalis, n=5) were collected in 2014 from two localities in Erbil, northern Iraq. ITS-2, COI and 12S-rRNA of Hirudo spp were amplified using conventional polymerase chain r

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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
Sun Dec 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis of Few New Carrier Polymers Derived from 2-hydrazinylbenzo[d]thiazole
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2-hydrazinylbenzo[d]thiazole compound [1] is produced from reaction of 2-mercapto-benzothiazole with hydrazine hydride in ethanol. Compound [1] reacted with maleic anhydride in DMF to produce (Z)-4-(2-(benzo[d] thiazol-2yl) hydrazinyl)-4-oxobut-2-enoic acid [compound (2)]. While the treatment of compound [2] with the ammonium persulfate (NH4)2S2O8 (as the initiator) in order to produce compound [3], then compound [3] reacted with thionyl chloride in benzene to produce compound [4], finally compound [4] reaction with various drugs: cephalexin, amoxicillin, sulfamethizole, elecoxib obtained polymers [5–8]. The structure of synthesized compounds identified by spectral data: fourier transform infrared (FTIR) and proton nuclear magneti

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Publication Date
Sun Dec 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis of Few New Carrier Polymers Derived from 2-hydrazinylbenzo[d]thiazole
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2-hydrazinylbenzo[d]thiazole compound [1] is produced from reaction of 2-mercapto-benzothiazole with hydrazine hydride in ethanol. Compound [1] reacted with maleic anhydride in DMF to produce (Z)-4-(2-(benzo[d] thiazol-2yl) hydrazinyl)-4-oxobut-2-enoic acid [compound (2)]. While the treatment of compound [2] with the ammonium persulfate (NH4)2S2O8 (as the initiator) in order to produce compound [3], then compound [3] reacted with thionyl chloride in benzene to produce compound [4], finally compound [4] reaction with various drugs: cephalexin, amoxicillin, sulfamethizole, elecoxib obtained polymers [5–8]. The structure of synthesized compounds identified by spectral data: fourier transform infrared (FTIR) and proton nuclear magneti

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Physics: Conference Series
Study the Electronic Properties of Boron Nitride Diamondiod Nanostructure using Ab-initio DFT
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Publication Date
Wed Mar 19 2008
Journal Name
Ibn Al-haitham Journal For Pure And Applied Science
Synthesis and Characterisation of Novel Cobalt (li), Copper (II) and Mercury (II) Complexes of Poly Vinyl Urethanised Oxime
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The reaction of poly (vinyl alcohol) (PV A) with Urea in (DMSO) resulted in uerthanised oxim, wr,ich reacted with diacetylmonoxime in a (DY.ISOfmethanol) to give anew type (N2) polymeric bidentate imine oxime ligand [HL], The ligand was reacted with MCh (where M= Co, Cu, and Hg). Under reflux in a (DMF/Methanol) mixture with (I:1) ratio to give Complexes of the general formula [M (T.)2]X, (where M= Co,Hg, Cu). All .:ompouncs have been characterized by spectroscopic methods [IR, U.V.-Vis, A tomi<;absorption] microanalysis along with conductivity measurements, from the above:: data the proposed molecular structure for Co,Cu, and Hg is a distorted. Tetrahedml

Publication Date
Thu Dec 25 2025
Journal Name
Sultan Qaboos University Medical Journal
Clinical and Molecular Analysis of ATP7B Variants Identified by Next-Generation Sequencing in Iraqi Adults With Wilson Disease
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Objectives: This study aimed to identify and analyse ATP7B variants in Iraqi adults with Wilson disease (WD) by long-read next-generation sequencing. Methods: This cross-sectional study was conducted at the Poisoning Consultation Center at Ghazy Al-Hariri Hospital for Surgical Specialties and the Gastroenterology Consultation Clinic at Baghdad Teaching Hospital, Medical City in Baghdad, Iraq. Unrelated patients with clinical and biochemical features suggestive of WD were recruited between October 2022 and October 2023. DNA was extracted from peripheral blood samples. Variants in the ATP7B gene were identified using long-read next-generation sequencing and then analysed by in-silico tools. Results: A total of 45 patients were recruited in

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Publication Date
Wed Jun 01 2022
Journal Name
Canadian Journal Of Chemistry
Hydrogenation of pyridine and hydrogenolysis of piperidine over <i>γ-</i>Mo<sub>2</sub>N catalyst: a DFT study
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Increasing demands on producing environmentally friendly products are becoming a driving force for designing highly active catalysts. Thus, surfaces that efficiently catalyse the nitrogen reduction reactions are greatly sought in moderating air-pollutant emissions. This contribution aims to computationally investigate the hydrodenitrogenation (HDN) networks of pyridine over the γ-Mo2N(111) surface using a density functional theory (DFT) approach. Various adsorption configurations have been considered for the molecularly adsorbed pyridine. Findings indicate that pyridine can be adsorbed via side-on and end-on modes in six geometries in which one adsorption site is revealed to have the lowest adsorption energy (

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Publication Date
Thu Mar 26 2009
Journal Name
Iraq Journal For Science
Calculation of time Entry and Exit of satellites from Earth Shadow
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The tracking of satellites motion and their path around the earth is important things in the mechanical of satellites motion. Significant parameters for the determination of time entrance and existence of the satellite could be obtained from the shadow of the earth. In the present work the tracking and time determination for entry and exit from earth shadow have been studied. In the present work we built a software for tracking the motion of satellites in orbit around the earth and determine the change of both distance and speed as a function of time. The perturbations effect on the satellite has been neglected from the earth atmosphere drag and the earth gravity and other effects. The equation for calculating the shadow is solved using num

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Publication Date
Tue May 10 2011
Journal Name
Al-qadisiyah Journal For Science
Synthesis and Characterization of 2-amino -5-phenyl-1,3,4-Oxadiazole Complexes with Selected Metal Ions.
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The new bidentate ligand 2-amino-5-phenyl-1,3,4-oxadiazole (Apods) was prepared by the reaction of benzaldehyde semicarbazone with bromine and sodium acetate in acetic acid gave. The prepared ligand was identified by Microelemental Analysis, FT.IR, UV-Vis and 1HNMR spectroscopic techniqes. Treatment of the prepared ligand with the following selected metal ions (MnII, CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio, yielded a series of complexes of the general formula [M(L)2Cl2].The prepared complexes were characterized using flame atomic absorption, (C.H.N)Analysis, FT.IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. Chloride ion content was also evaluated by Mohr metho

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