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Synthesis, characterization, DFT calculations, molecular docking, ADMET analysis and biological activity of Schiff base metal complexes against colon cancer cells
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Publication Date
Wed Jan 01 2020
Journal Name
Annals Of Tropical Medicine And Public Health
Synthesis and characterization of new phthalimide with 6- mercaptopurine or 2- aminothiazole conjugate used dithiocarbamate spacer as anticancer agents
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Publication Date
Mon Sep 02 2024
Journal Name
F1000research
Green synthesis of gold nanoparticles using Pelargonium Graveolens leaf extract: characterization and anti-microbial properties (An in-vitro study)
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Background In recent years, there has been a notable increase in the level of attention devoted to exploring capabilities of nanoparticles, specifically gold nanoparticles AuNPs, within context of modern times. AuNPs possess distinct biophysical properties, as a novel avenue as an antibacterial agent targeting Streptococcus Mutans and Candida Albicans. The aim of this study to create a nano-platform that has the potential to be environmentally sustainable, in addition to exhibiting exceptional antimicrobial properties against Streptococcus Mutans as well as Candida Albicans. Methods this study involved utilization of Pelargonium Graveolens leaves extract as a cost effective and environmentally sustainable app

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Publication Date
Tue Jan 01 2013
Journal Name
Advances In Physics Theories And Applications
Adsorption Study of Symmetrical Schiff Base Ligand 4,4’-[hydrazine-1,2-diylidenebis(methan-1-yl-1-ylidene) bis (2-methoxyphenol)] on Granulated Initiated Calcined Iraqi Montmorillonite via Columnar Method.
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The adsorption ability of Iraqi initiated calcined granulated montmorillonite to adsorb Symmetrical Schiff Base Ligand 4,4’-[hydrazine-1, 2-diylidenebis (methan-1-yl-1-ylidene)) bis (2-methoxyphenol)] derived from condensation reaction of hydrazine hydrate and 4-hydroxy-3-methoxybenzaldehyde, from aqueous solutions has been investigated through columnar method.The ligand (H2L) adsorption found to be dependent on adsorbent dosage, initial concentration and contact time.All columnar experiments were carried out at three different pH values (5.5, 7and 8) using buffer solutions at flow rate of (3 drops/ min.),at room temperature (25±2)°C. The experimental isotherm data were analyzed using Langmuir, Freundlich and Temkin equations. The monol

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Publication Date
Fri Sep 01 2023
Journal Name
Iraqi Journal Of Physics
Study the Electronic and Spectroscopic Characteristics of p-n Heterojunction Hybrid (Sn10O16/C24O6) via Density Functional Theory (DFT)
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The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn10O16, C24O6, and hybrid junction (Sn10O16/C24O6) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d)  basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured valu

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Publication Date
Thu Jan 30 2020
Journal Name
Neuroquantology
HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut

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Publication Date
Thu Jan 01 2009
Journal Name
مجلة ديالى للبحوث الانسانية
Synthesis and study of new Macrocyclic ligand type N2O2 and its complexes with (Co (II) ,Ni (II) ,Cu (II) ,Zn (II) and Cd (II)) ions.
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A new Schiff base ligand [L] [3-methyl-9,10 phenyl -6,7 dihydro-5,8 –dioxo-1,2 diazo –cyclo dodecu 2,11-diene ,4-one ] and its complexes with (Co(II), Ni(II), Cu (II), Zn(II) and Cd(II)) were synthesis.This ligand was prepared in three steps, in the first step a solution of salicyladehyed in methanol reacted under refluxed with hydrazine monohydrate to give an (intermediate compound 1) which reacted in the second step with sodium pyruvate to give an (intermediate compound 2) which gave the ligand [L] in the three step when it reacted with 1,2- dichloro ethane.The complexes were synthesized by direct reaction of the corresponding metal chloride with the ligand. The ligand and complexes were characterized by spectroscopic methods [IR, UV-

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Publication Date
Sun Apr 30 2023
Journal Name
Al-kindy College Medical Journal
Circulating Interleukin-23 Levels in Rheumatoid Arthritis and its Relationship to Disease Activity: a Systematic Review with Meta-Analysis
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Background: Rheumatoid arthritis (RA) is a chronic and systemic autoimmune disease that is characterized by severe synovial inflammation, cartilage erosion, bone loss, and generalized vasculopathy. Although the immunologic mechanism of RA is still unclear, it is now thought to be a primarily Th17-driven disease. Along with other factors, IL-23 stimulates the expansion of Th17 cells from naive CD4+ T cells.

Objective: The objective of this study is to assess the circulating levels of interleukin (IL)-23 in rheumatoid arthritis (RA) and determine the correlation between plasma/serum IL-23 levels and disease activity. So, we performed a systematic review with meta-analysis comparing

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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
Mon Feb 28 2022
Journal Name
Structural Chemistry
Sensitivity of SnO2 nanoparticles/reduced graphene oxide hybrid to NO2 gas: A DFT study
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Abstract<p>The sensitivity of SnO<sub>2</sub> nanoparticles/reduced graphene oxide hybrid to NO<sub>2</sub> gas is discussed in the present work using density functional theory (DFT). The SnO<sub>2</sub> nanoparticles shapes are taken as pyramids, as proved by experiments. The reduced graphene oxide (rGO) edges have oxygen or oxygen-containing functional groups. However, the upper and lower surfaces of rGO are clean, as expected from the oxide reduction procedure. Results show that SnO<sub>2</sub> particles are connected at the edges of rGO, making a p-n heterojunction with a reduced agglomeration of SnO2 particles and high gas sensitivity. The DFT results are in</p> ... Show More
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Publication Date
Wed Dec 01 2010
Journal Name
Iraqi Journal Of Physics
Particle-Hole State Density Calculations with Non-Equidistant Spacing Model: I. Basic Derivation
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The basic analytical formula for particle-hole state densities is derived based on the non-Equidistant Spacing Model (non-ESM) for the single-particle level density (s.p.l.d.) dependence on particle excitation energy u. Two methods are illustrated in this work, the first depends on Taylor series expansion of the s.p.l.d. about u, while the second uses direct analytical derivation of the state density formula. This treatment is applied for a system composing from one kind of fermions and for uncorrected physical system. The important corrections due to Pauli blocking was added to the present formula. Analytical comparisons with the standard formulae for ESM are made and it is shown that the solution reduces to earlier formulae providing m

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