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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
Thu Dec 29 2016
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Survey of Some Parasitic Worms on Three Fish Species from Euphrates River at Al- Haklania District, Al-Anbar Province
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    In the present study, a total of 272 freshwater fishes belonging to three species namely: Cyprinus carpio, Barbus xanthopterus and Aspius vorax, were collected from Euphrates river at Al-Haklania distrct, Al-Anbar province  during the period from August 2008 till the end of July 2009, by using gill nets and cast nets.       Fishes were survyed for intestinal parasitic worms. The investigation revealed the infectation of these fishes with four parasitic species: the digenetic trematode  Aspidogaster limacoides from the intestine of C. carpio, B. xanthopterus and A. vorax, larval nematode Contracaecum spp. from the body cavity of C. carpio and the external surface of intestine of B

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Publication Date
Tue Mar 30 2021
Journal Name
Journal Of Economics And Administrative Sciences
The Bayesian Estimation for The Shape Parameter of The Power Function Distribution (PFD-I) to Use Hyper Prior Functions
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The objective of this study is to examine the properties of Bayes estimators of the shape parameter of the Power Function Distribution (PFD-I), by using two different prior distributions for the parameter θ and different loss functions that were compared with the maximum likelihood estimators. In many practical applications, we may have two different prior information about the prior distribution for the shape parameter of the Power Function Distribution, which influences the parameter estimation. So, we used two different kinds of conjugate priors of shape parameter θ of the <

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Publication Date
Mon Jun 01 2020
Journal Name
Journal Of Engineering
An An Accurate Estimation of Shear Wave Velocity Using Well Logging Data for Khasib Carbonate Reservoir - Amara Oil Field
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Shear and compressional wave velocities, coupled with other petrophysical data, are vital in determining the dynamic modules magnitude in geomechanical studies and hydrocarbon reservoir characterization. But, due to field practices and high running cost, shear wave velocity may not available in all wells. In this paper, a statistical multivariate regression method is presented to predict the shear wave velocity for Khasib formation - Amara oil fields located in South- East of Iraq using well log compressional wave velocity, neutron porosity and density. The accuracy of the proposed correlation have been compared to other correlations. The results show that, the presented model provides accurate

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Publication Date
Wed May 03 2017
Journal Name
Arab Conferences Network / American Research Foundation
Understanding the nature of science among chemistry teachers according to the AAAS document for the Educational Reform Project 2061
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Publication Date
Wed Dec 12 2018
Journal Name
Iop Conference Series: Materials Science And Engineering
The performance of MnO<sub>2</sub>/graphite electrode for TOC removal from wastewater by indirect electrochemical oxidation process
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Electrochemical oxidation in the presence of sodium chloride used for removal of phenol and any other organic by products formed during the electrolysis by using MnO2/graphite electrode. The performance of the electrode was evaluated in terms fraction of phenol and the formed organic by products removed during the electrolysis process. The results showed that the electrochemical oxidation process was very effective in the removal of phenol and the other organics, where the removal percentage of phenol was 97.33%, and the final value of TOC was 6.985 ppm after 4 hours and by using a speed of rotation of the MnO2 electrode equal to 200 rpm.

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Publication Date
Wed May 01 2019
Journal Name
Journal Of Engineering
Non-Destructive Damage Assessment of Five Layers Fiber Glass / Polyester Composite Materials Laminated Plate by Using Lamb Waves Simulation
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Composite materials are widely used in the engineered assets as aerospace structures, marine and air navigation owing to their high strength/weight ratios. Detection and identification of damage in the composite structures are considered as an important part of monitoring and repairing of structural systems during the service to avoid instantaneous failure. Effective cost and reliability are essential during the process of detecting. The Lamb wave method is an effective and sensitive technique to tiny damage and can be applied for structural health monitoring using low energy sensors; it can provide good information about the condition of the structure during its operation by analyzing the propagation of the wave in the

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Publication Date
Mon Mar 11 2019
Journal Name
Baghdad Science Journal
The Al-Abiadh Valley Drainage Basin Environmental Aspects Extraction Using Quantitatively Morphometric Analyses of Shuttle Radar Topographic Mission Data
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         The accurate extracting, studying, and analyzing of drainage basin morphometric aspects is important for the accurate determination of environmental factors that formed them, such as climate, tectonic activity, region lithology, and land covering vegetation.

This work was divided into three stages; the 1st stage was delineation of the Al-Abiadh basin borders using a new approach that depends on three-dimensional modeling of the studied region and a drainage network pattern extraction using (Shuttle Radar Topographic Mission) data, the 2nd was the classification of the Al-Abiadh basin streams according to their shape and widenings, and the 3rd was ex

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Publication Date
Wed Mar 15 2023
Journal Name
Journal Of Baghdad College Of Dentistry
Crystallization firing effect on the marginal discrepancy of the IPS. emax CAD crowns using two different CAD/CAM systems
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Background: Marginal adaptation is critical for long – term success of crown and bridge restoration. Computer aided design / computer aided manufacture (CAD/ CAM) system is gaining more importance in the fabrication of dental restoration. Objective: The aim of this study is to evaluate the effect of crystallization firing on the vertical marginal gap of IPS. emax CAD crowns which fabricated with two different CAD/CAM systems .Materials and Methods: Twenty IPS e.max CAD crowns were fabricated. We had two major groups (A, B) (10 crowns for each group) according to the CAD/CAM system being used: Group A: fabricated with Imes - Icore CAD/CAM system; Group B: fabricated with In Lab Sirona CAD/CAM system. Each group was subdivided into two s

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Publication Date
Mon Oct 30 2023
Journal Name
Rare Metal Materials And Engineering
The effect of special exercises using the (Blazepod) device to develop the defensive player's movement for advanced basketball players
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The purpose of this paper is to preparing exercises for using the (Blazepod) device for advanced basketball players, and then identifying the effect of using the (Blazepod) device in developing some of the player's defensive movement for advanced basketball players. 12 players from the Adhamiya Sports Club, the category of applicants for the 2022/2023 sports year, where they were chosen in a deliberate manner from the community of origin represented by clubs, and the researchers used the defender player's movement test, and the results of the study showed that the special exercises prepared by the researcher using the (Blazepod) device affected the development Defensive skills (the movement of the defending player) greatly increased among a

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Publication Date
Tue Aug 01 2023
Journal Name
Baghdad Science Journal
A Developed Colorimetric Assay Using Unmodified Gold Nanoparticles for the Identification of Acinetobacter baumannii Isolates from Different Clinical Samples
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  Acinetobacter baumannii (A. baumannii ) is considered a critical healthcare problem for patients in intensive care units due to its high ability to be multidrug-resistant to most commercially available antibiotics. The aim of this study is to develop a colorimetric assay to quantitatively detect the target DNA of A. baumannii based on unmodified gold nanoparticles (AuNPs) from different clinical samples (burns, surgical wounds, sputum, blood and urine). A total of thirty-six A. baumannii clinical isolates were collected from five Iraqi hospitals in Erbil and Mosul provinces within the period from September 2020 to January 2021. Bacterial isolation and biochemical identification of isolates

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