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Synthesis, DFT Calculations, DNA Interaction, and Antimicrobial Studies of Some Mixed Ligand Complexes of Oxalic Acid and Schiff Base Trimethoprim with Various Metal Ions
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Mixed ligand metal complexes are synthesized from oxalic acid with Schiff base, and the Schiff base was obtained from trimethoprim and acetylacetone. The synthesized complexes were of the type [M(L1)(L2)], where the metal, M, is Ni(II), Cu(II), Cr(III), and Zn(II), L1 corresponds to the trimethoprim ((Z)-4-((4-amino-5-(3,4,5-trimethoxybenzyl)pyrimidine-2-yl)imino)pentane-2-one) as the first ligand and L2 represent the oxalate anion ( ) as a second ligand. Characterization of the prepared compounds was performed by elemental analysis, molar conductivity, magnetic measurements, 1H-NMR, 13C-NMR, FT-IR, and Ultraviolet-visible (UV-Vis) spectral studies. The recorded infrared data is reinforced with density functional theory (DFT) calculations. Also, the recorded and calculated IR spectra of the complexes suggested that the coordination of Schiff base is a bidentate ligand with Cu and Ni complexes and a tridentate ligand with Co, Cr, and Zn complexes. The electronic structures of the complexes were investigated by DFT calculations, showing several degrees of HOMO-LUMO energy gaps between complexes. The complexes were studied for their DNA interaction activities. The synthesized ligand and its metal complexes were evaluated for antimicrobial properties against bacterial strains of Bacillus subtilis (G+), Enterobacter cloacae (G-), and Staphylococcus aureus (G+). These complexes considered in this study showed good antimicrobial activity.

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Phytochemical Study of Cynara scolymus L. (Artichoke) (Asteraceae) Cultivated in Iraq, Detection and Identification of Phenolic Acid Compounds Cynarin and Chlorogenic Acid
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The leaves of globe artichoke, Cynara scolymus Family Asteraceae/ compositea have long – used in traditional medicine and now included in British and European Pharmacopeia, the British Harbal Pharmacopeia and complete German Commission E monographs.The plant originally comes from Mediterranean region and North Africa and cultivated around the world. The flowers are used worldwide for nutrition purposes and the leaves for medical purposes including hepatic affections. The plant wildly distributed in Iraq in the watery lines and boundary of the field.The plant contains many phytochemicals such as the bitter phenolic acids whose choleretic and hypocholestremic as these compounds are antioxidant. Other materials to h

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Publication Date
Sun Sep 22 2019
Journal Name
Baghdad Science Journal
Geometry, and Normal Modes of Vibration (3N-6) for Di and Tetra-Rings Layer (6, 0) Linear (Zigzag) SWCNTs; A DFT Treatment
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            Density Functional Theory (DFT) method of the type (B3LYP) and a Gaussian basis set (6-311G) were applied for calculating the vibration frequencies and absorption intensities for normal coordinates (3N-6) at the equilibrium geometry of the Di and Tetra-rings layer (6, 0) zigzag single wall carbon nanotubes (SWCNTs) by using Gaussian-09 program. Both were found to have the same symmetry of D6d point group with C--C bond alternation in all tube rings (for axial bonds, which are the vertical C--Ca bonds in rings layer and for circumferential bonds C—Cc in the outer and mid rings bonds). Assignments of the modes of vibration IR active and inactive vibration frequ

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Publication Date
Fri Nov 01 2024
Journal Name
Current Medicinal Chemistry
Synthesis, In Silico Prediction, and In Vitro Evaluation of Anti-tumor Activities of Novel 4'-Hydroxybiphenyl-4-carboxylic Acid Derivatives as EGFR Allosteric Site Inhibitors
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Introduction:

Allosteric inhibition of EGFR tyrosine kinase (TK) is currently among the most attractive approaches for designing and developing anti-cancer drugs to avoid chemoresistance exhibited by clinically approved ATP-competitive inhibitors. The current work aimed to synthesize new biphenyl-containing derivatives that were predicted to act as EGFR TK allosteric site inhibitors based on molecular docking studies.

Methods:

A new series of 4'-hydroxybiphenyl-4-carboxylic acid derivatives, including hydrazine-1-carbothioamide (S3-S6) and 1,2,4-triazole (S7-S10) derivatives, were synthesized and characterized using IR, 1HNMR, 13CNMR

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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 Jun 01 2023
Journal Name
Effect Of Dna Damage Mediating Psychosocial Stress On Aging
Effect of DNA damage mediating psychosocial stress on aging
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Adversity and psychosocial stress are involved in aging through the following pathways. psychological stress enhances the nerve system to secrete endocrine mediators (hormones). Mitochondrial respiration mediates energy production stimulated by binding to these hormones to their receptors. Energy produced by mitochondria accelerates metabolism and, in its turn, leads to increases in reactive oxygen species (ROS) of free radicals. Cellular stress and accumulation of damage can result from an excess of ROS. Accumulation of damage comprises damages in telomeric and nontelomeric DNA, in addition to mitochondrial DNA. Mitochondrial DNA damage plays an important role in increasing the pathway of p53/p21. The expression of the PGC-1α gene is inhi

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Publication Date
Thu Jun 01 2023
Journal Name
Iraqi Journal Of Cancer And Medical Genetics
Effect of DNA damage mediating psychosocial stress on aging
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Adversity and psychosocial stress are involved in aging through the following pathways. psychological stress enhances the nerve system to secrete endocrine mediators (hormones). Mitochondrial respiration mediates energy production stimulated by binding to these hormones to their receptors. Energy produced by mitochondria accelerates metabolism and, in its turn, leads to increases in reactive oxygen species (ROS) of free radicals. Cellular stress and accumulation of damage can result from an excess of ROS. Accumulation of damage comprises damages in telomeric and nontelomeric DNA, in addition to mitochondrial DNA. Mitochondrial DNA damage plays an important role in increasing the pathway of p53/p21. The expression of the PGC-1α gene

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Co-Polymer (Styrene / Allyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside) and Studying some of its thermal properties
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In this research, a Co-polymer (Styrene / Allyl-2.3.4.6-tetra-O-acetyl-β-D-glucopyranoside) was synthesized from glucose in four steps using Addition Polymerization according to the radical mechanism using Benzoyl Peroxide (BP) as initiator. Initially, Allyl-2.3.4.6-tetra-O-acetyl-β-D-glucopyranoside monomer was prepared in three steps and the reaction was followed by (HPLC, FT-IR, TLC), in the fourth step the monomer was polymerized with Styrene and the structure was determined by FT-IR and NMR spectroscopy. The reaction conditions (temperature, reaction time, material ratios) were also studied to obtain the highest yield, the relative, specific and reduced viscosity of the prepared polymer was determined, from which the viscosity ave

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Publication Date
Sun Feb 10 2019
Journal Name
Iraqi Journal Of Physics
A study of the effect of acid immersion on some physical properties of ( Epoxy – MgO) composites
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In this study a polymeric composite material was prepared by hand
lay-up technique from epoxy resin as a matrix and magnesium oxide
(MgO) as a reinforcement with different weight fraction (5,10,15,
and 20)% to resin. Then the prepared samples were immersed under
normal condition in H2So4(1 M) solution, for periods ranging up to
10 weeks. The result revealed that the diffusion coefficient
decreasing as the concentration of MgO increase. Also we studied
Hardness for the prepared samples before and after immersion. The
result revealed that the hardness values increase as the concentration
of MgO increase, while the hardness for the samples after immersion
in H2SO4 dec

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Publication Date
Sun Sep 06 2015
Journal Name
Baghdad Science Journal
Histological and Histochemical studies of Esophagus in Mabuya aurata septemaeniata
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The wall of the esophagus in Mabuya aurata septemaeniata as in high vertebrates consists of four layers, mucosa, submucosa,muscularis and serosa. Mucosa forms many unorganized short and long folds penetrate inside the esophageal cavity. Mucosa contains two sub layers, first one is lining epithelium which includes two types of cells, simple ciliated columnar epithelial cells and goblet cells, second one is lamina properia. Mucosa does not have muscularis mucosa. There is no esophageal glands within esophagus. Many special stains were used as (Periodic Acid Schiff (PAS)) to detect Carbohydrates in goblet cells. Alcian blue were used to detect the amount of goblet cells within lining epithelium. Alcian blue + PAS together confirm that the

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Binding studies of lh in benign and malignant uterine tumors
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the sera levels of luteninizing hormone were investgaited prior tq surgery in 10 postmenopaisal women with benign and 10 postmenopausal women with maliganant healthy

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