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DESIGN, SYNTHESIS, DOCKING, ANTITUMOR SCREENING, AND ABSORPTION, DISTRIBUTION, METABOLISM, AND EXCRETION PREDICTION OF NEW HESPERDIN DERIVATIVE
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Objective: Hesperidin (HSP) is a pharmacologically active organic compound found in citrus fruits and peppermint. We synthesized a new HSP derivative by reacting it with 5-Amino-1,3,4-thiadiazole-2-thiol in acetic acid. Methods: This compound was characterized by Fourier-transform infrared, proton nuclear magnetic resonance, and electron impact mass spectra. A molecular docking study explores the predicted binding of the compound and its possible mode of action. Bioavailability, site of absorption, drug mimic, and topological polar surface was predicted using absorption, distribution, metabolism, and excretion (ADME) studies. Results: The docking study predicts that the new compound binds to the active sites of Aurora-B and the MST3 pocket and has good ADME properties. Moreover, the thiazole ring and the presence of the electron releasing groups and hydrogen bond interaction with amino acid residues within the active sites play an important role in enhancing the antioxidant activity. Conclusion: In the present study, a new HSP derivative has been synthesized and characterized successfully and a theoretically promising antioxidant and anticytotoxic active agent introduced. We have shown the detailed binding analysis of 1,3,4-thiadiazol and hydrogen bonds with the inhibitor binding cavity of Aurora B and MST3. This could provide the development of some effective compounds against different diseases.

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Publication Date
Wed Jan 01 2020
Journal Name
Journal Of Mechanical Engineering Research And Developments
Development of natural convection heat transfer in heat sink using a new fin design
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Publication Date
Sun Jun 05 2011
Journal Name
Baghdad Science Journal
Reaction of Thiols with formaldehyde in Presnce of succinimid and Reduction of Phenyl Tetrazole Derivative with Hydrogen and Borohydraide
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One of most the important compounds which have active hydrogen (substrate) is the thiols which used in a wide field in preparation of Mannich bases . A large number of Mannich bases have been prepared as a biologically active compound (pharmaceutical, pesticides, bactericidal, fungicidal and tuberculostatic) and in order to correlate their structure and reactivity with their pharmacological activity such as . It has been reported that the reaction is easily proceeded by using primary and secondary amine beside formaldehyde. But when we tried the reaction of thiols as substrate and formaldehyde and succinimide instead of amine, the reaction did not proceed to give Mannich base but product were methylenene – bis – sulfide . Mann

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Publication Date
Sat Jun 25 2022
Journal Name
International Journal Of Drug Delivery Technology
Synthesis and Characterization of New Ligand for β-enaminone and its Mixed Ligand Complexes with Some Metal Ions and Evaluation of their Biological Activity
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The synthesized ligand (3-(2-amino-5-(3,4,5-tri-methoxybenzyl)pyrimidin-4-ylamino)-5,5-dimethylcyclohex-2-enone] [H1L1] was characterized via fourier transform infrared spectroscopy (FTIR), 1H, 13C – NMR, Mass spectra, (CHN analysis), UV-vis spectroscopic approaches. Analytical and spectroscopic techniques like chloride content, micro-analysis, magnetic susceptibility UV-visible, conductance, and FTIR spectra were used to identify mixed ligand complexes. Its (ML13ph) mixed ligand complexes [M= Co (II), Ni (II), Cu (II), Zn (II), and Cd (II); (H1L1) = β-enaminone ligand=L1 and (3ph) =3-aminophenol= L2]. The results demonstrate that the complexes are produced with a molar ratio of M: L1:L2 (1:1:1). To generate the appropriate compl

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Synthesis, Spectral Studies, and Theoretical Treatment of New Ni(II),and Co(II) Complexes of Bidenetate Ligands 2-Benzamido Benzothiazole ,and 2-Actamido Benzothiazole
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New metal complexes of the ligands 2-benzamido benzothiazole(B1), and 2-actamido benzothiazole(B2) with metal ions Ni(II),and Co(II) were prepared in alcoholic medium. The prepared complexes were characterized by FT-IR and electronic spectroscopy, Magnetic susceptibility, Flame Atomic Absorption technique as well as elemental analysis and conductivity measurement. From the spectral studies, an octahedral monomer structure proposed for Ni(II) complexes, and a tetrahedral monomer structure for Co(II)complexes.Semi-empirical methods (PM3,and ZINDO/1)were carried out to evaluate the heat formation( ?H?f)binding energy(?Eb) and dipole moment(µ)for all metal complexes. Also vibration frequencies, Electrostatic potential, HOMO and LUMO

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Publication Date
Thu Jul 02 2015
Journal Name
Diyala Journal For Pure Sciences
Synthesis and characterization of new bidentate chalcone ligand type (NO) and its MnІІ, CoІІ, NiІІ and CuІІ complexes with study of their antibacterial activity
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The aim of the work is synthesis and characterization of new bidentate chalcone ligand type (NO):[(E)-1-(3-aminophenyl)-3-(4-chlorophenyl) prop-2-en-1-one] [H2L], from the reaction of 3-amino acetophenone with 4-chloro benzaldehyde to produce the ligand [H2L], the reaction was carried out in ethanol as a solvent under stirring. The prepared ligand [H2L] was characterized by FT-IR, UV-Vis spectroscopy, 1H, 13C-NMR spectra, Mass spectra, (C.H.N) and melting point. The complexes of ligand [H2L] were prepared with metal ion M(Π).Where M(Π) = (Mn ,Co ,Ni and Cu) at reflux ,using ethanol as a solvent and KOH as a base with molecular formula [M (H2L)2] +2 where: H2L= (C15H12NOCl). All the complexes were characterized by spectroscopic met

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Publication Date
Sun Mar 01 2020
Journal Name
Baghdad Science Journal
The Influence of Magnetohydrodynamic Flow and Slip Condition on Generalized Burgers’ Fluid with Fractional Derivative
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This paper investigates the effect of magnetohydrodynamic (MHD) of an incompressible generalized burgers’ fluid including a gradient constant pressure and an exponentially accelerate plate where no slip hypothesis between the burgers’ fluid and an exponential plate is no longer valid. The constitutive relationship can establish of the fluid model process by fractional calculus, by using Laplace and Finite Fourier sine transforms. We obtain a solution for shear stress and velocity distribution. Furthermore, 3D figures are drawn to exhibit the effect of magneto hydrodynamic and different parameters for the velocity distribution.

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Publication Date
Sun Dec 01 2019
Journal Name
Baghdad Science Journal
The Gumbel- Pareto Distribution: Theory and Applications
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In this paper, for the first time we introduce a new four-parameter model called the Gumbel- Pareto distribution by using the T-X method. We obtain some of its mathematical properties. Some structural properties of the new distribution are studied. The method of maximum likelihood is used for estimating the model parameters. Numerical illustration and an application to a real data set are given to show the flexibility and potentiality of the new model.

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Publication Date
Mon Mar 01 2010
Journal Name
Journal Of Al-nahrain University
DETERMINATION OF SERUM TRACE ELEMENTSMAGNESIUM, COPPER, ZINC, AND SELENIUM IN ASTHMATIC PATIENTS BY ATOMIC ABSORPTION SPECTROPHOTOMETRY
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The aim of this study is to evaluate the levels of trace elements Magnesium (Mg), Zinc (Zn), Copper (Cu), and Selenium (Se) in blood sera of asthmatic patients by Atomic Absorption Spectrophotometry (AAS). The concentrations of Mg, Cu, and Zn have been determined by Flame Atomic Absorption spectrophotometry (FAAS), and Se with flameless Graphite Furnace Atomic Absorption Spectrophotometry (GFAAS). The study involves (55) asthmatic patients as study group and (28) subjects as control from both genders. Serum levels of Mg, Cu, and Se were significantly higher (p<0.001 for all) in patients when compared with healthy subjects, while Zn level was relatively significant (p<0.05). Our observations confirm the efficacy and applicability of (AAS) in

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Publication Date
Thu Dec 01 2011
Journal Name
Iraqi Journal Of Physics
Influence of water absorption on fatigue behavior for chopped and woven-glass-fibers-reinforced PMMA denture
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The influence of fiber orientation and water absorption on fatigue crack growth resistance for cold cure acrylic (PMMA) reinforced by chopped and woven -glass-fibers were investigated. A weight of 2 g for chopped fibers and the same weight for woven -glass-fibers (one layer) were used to prepare samples. Some of these samples would storage in dry condition; the others were immersed in water for 15 days. Fatigue test was carried out. The results shows that, for PMMA, the initial bending stress for dry specimen was 3.392 N/cm2 and the number of cycles were 1364, the initial bending stress for wet samples was 4.20 N/cm2, and the number of cycles was 2411. The samples would cut in two pieces because of the cracks would propagated fast during

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Publication Date
Tue May 20 2025
Journal Name
Journal Of Experimental Zoology India
Molecular docking and toxicity profiling of quercetin and silibinin: A computational approach against key hepatitis C virus proteins
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