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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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The prostaglandins inside inflamed tissues are produced by cyclooxygenase-2 (COX-2), making it an important target for improving anti-inflammatory medications over a long period. Adverse effects have been related to the traditional usage of non-steroidal anti-inflammatory drugs (NSAIDs) for the treatment of inflammation, mainly centered around gastrointestinal (GI) complications. The current research involves the creation of a virtual library of innovative molecules showing similar drug properties via a structure-based drug design. A library that includes five novel derivatives of Diclofenac was designed. Subsequently, molecular docking through the Glide module and determining the binding free energy implementing the Prime-MMGBSA module by the Schrödinger software package was used to identify compounds that showed marked specificity towards the COX-2 isoform. In addition, the ligands are subject to evaluation of their drug-like properties and ADMET (absorption, distribution, metabolism, excretion, and toxicity) characteristics using the QikProp module. Finally, molecular dynamics simulation has been calculated for the best molecule. The docking results indicated that all compounds own a predictive capability for specific binding to the COX-2 enzyme compared to the standard drug with a docking score range from -10.07 to -10.66 Kcal/mole, thus potentially overcoming the limitations imposed previously by the drugs currently used in clinical use. The ADMET analysis of the virtually active compounds demonstrated an acceptable drug-like profile and desirable pharmacokinetics properties. MM/GBSA calculation revealed that all the suggested compounds exhibited favorable free binding energies (-49.150 to - 60.185 Kcal/mole), indicating their strong potential to fit well into the COX-2 receptor. Finally, the MD simulation study revealed that compound 1 had perfect alignment with COX-2 receptor. The findings indicated that the compounds possess a predictive capability for specific binding to the COX-2 enzyme, thus potentially surmounting the restrictions imposed by the drugs currently employed in clinical use.

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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Studying the Photodegradation of Congo Red Dye from Aqueous Solutions Using Bimetallic Au–Pd/TiO2 Photocatalyst
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In this study, the photodegradation of Congo red dye (CR) in aqueous solution was investigated using Au-Pd/TiO2 as photocatalyst. The concentration of dye, dosage of photocatalyst, amount of H2O2, pH of the medium and temperature were examined to find the optimum values of these parameters. It has been found that 28 ppm was the best dye concentration. The optimum amount of photocatalyst was 0.09 g/75 mL of dye solution when the degradation percent was ~ 96 % after irradiation time of 12 hours, while the best amount of hydrogen peroxide was 7μl/75 mL of dye solution at degradation percent ~97 % after irradiation time of 10 hours, whereas pH 5 was the best value to carry out the reaction at the highest deg

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Publication Date
Sun Sep 01 2019
Journal Name
Journal Of Materials Research And Technology
The effect of laser pulse energy on ZnO nanoparticles formation by liquid phase pulsed laser ablation
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Zinc Oxide nanoparticles were prepared using pulsed laser ablation process from a pure zinc metal placed inside a liquid environment. The latter is composed of acetyltrimethylammonium bromide (CTAB) of 10−3 molarity and distilled water. A Ti:Sapphire laser of 800 nm wavelength, 1 kHz pulse repetition rate, 130 fs pulse duration is used at three values of pulse energies of 0.05 mJ, 1.11 mJ and 1.15 mJ. The evaluation of the optical properties for the obtained suspension was applied through ultraviolet–visible absorption spectroscopy test (UV/VIS). The result showed peak wavelengths at 210 nm, 211 nm and 213 nm for the three used pulse energies 0.05 mJ, 1.11 mJ and 1.15 mJ respectively. This indicates a blue shift,

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Publication Date
Sat Sep 01 2018
Journal Name
Journal Of Pharmaceutical Sciences And Research
Farnesoid X receptor is an exciting new perspective target for treatment of diverse pathological disorders: Review
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Publication Date
Thu Jan 17 2019
Journal Name
Biochemichal And Cellular Archives
A FIRST RECORD OF EOBANIA VERMICULATA (O. F. MÜLLER, 1774), TERRESTRIAL SNAIL (GASTROPODA-HELICIDAE) FROM BAGHDAD, IRAQ
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: The terrestrial snail Eobania vermiculata (O. F. Müller, 1774) were collected from three station in Baghdad Al- Karkh, Iraq between the period from June 2016 to July 2017. Then we studied the life cycle from the egg to maturity. We studied and photographed the external morphology of it’s shell to identified the species. This species was recorded for the first time in Baghdad.

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Publication Date
Thu Jun 02 2011
Journal Name
Ibn Al-haithem Journal For Pure And Applied Sciences
On modified pr-test double stage shrinkage estimators for estimate the parameters of simple linear regression model
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Publication Date
Mon Mar 17 2025
Journal Name
Journal Mustansiriyah Of Sports Science
The Effect of Ocular Reflex Exercises Using a Proposed Device on Eyes - Hands Coordination for Junior Boxers
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Publication Date
Tue Sep 11 2018
Journal Name
Iraqi Journal Of Physics
An experimental cross-section measurement of 10B(n,α)7Li reaction on counting alpha particles track density
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The present work determines the particle size based only on the number of tracks detected in a cluster created by a hot particle on the CR-39 solid state nuclear track detector and depending on the exposure time. The mathematical model of the cross section developed here gives the relationship between alpha particle emitting from the (n, α) reaction and the number of tracks created and distribution of tracks created on the surface of the track detector. In an experiment performed during this work, disc of boron compound (boric acid or sodium tetraborate) of different weights were prepared and exposed to thermal neutron from the source. Chemical etching is processes of path formation in the detector, during which a suitable etching solut

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Publication Date
Sun Apr 09 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Identification of Enterococcus faecalis Isolated from Infected Human Tooth Root Canals Human by Using Polymerase Chain Reaction
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     One hundred samples of root canal bacteria were isolated  from patients teeth with primary and secondary infected root canal from all the ages . Biochemical and microscopial tests were done for identification of these isolates. Twenty four isolates were confirmed as       E. faecalis species by using these tests. Genetic diagnosis for the all isolates was also done by using polymerase chain reaction ( PCR ). Thirty two isolates were confirmed to  belong to E. faecalis species by using this test.

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Publication Date
Sat Jan 01 2022
Journal Name
Materials Today: Proceedings
Evaluation on processing parameter's effects on some mechanical properties of pure magnesium bulk prepared by powder metallurgy
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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
Toxic Effects of Purified Microcystins from Soil Blue-Green Alga Oscillatoria pseudogeminata on Tomato Plant Lycopersicon esculentum
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The current study included the isolation, purification and cultivation of blue-green alga Oscillatoria pseudogeminata G.Schmidle from soil using the BG-11liquid culture medium for 60 days of cultivation. The growth constant (k) and generation time (G) were measured which (K=0.144) and (G=2.09 days).

Microcystins were purified and determined qualitatively and quantitatively from this alga by using the technique of enzyme linked immunosorbent assay (Elisa Kits). The alga showed the ability to produce microcystins in concentration reached 1.47 µg/L for each 50 mg DW. Tomato plants (Lycopersicon esculentum) aged two months were irrigated with three concentrations of purified microcystins 0.5 , 3.0 and 6.0

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