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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
Fri Apr 01 2016
Journal Name
Journal Of Engineering
Preparation and Study of morphological properties of ZnO nano Powder
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In this work, ZnO nanostructures for powder ZnO were synthesized by Hydrothermal Method. Size and shape of ZnO nanostructureas can be controlled by change ammonia concentration. In the preparation of ZnO nanostructure, zinc nitrate hexahydrate [Zn(NO3)2·6H2O] was used as a precursor. The structure and morphology of ZnO nanostructure have been characterized by scanning electron microscopy (SEM), atomic force microscopy (AFM), X-ray diffraction (XRD). The synthesized ZnO nanostructures have a hexagonal wurtzite structure. Also using Zeta potential and Particle Size Analyzers and size distribution of the ZnO powder

 

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
synthesis and study of some mixed ligand complexes of caffeine
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I've been in this research preparation and diagnostic complexes mixed Kandat of Alcavaúan Alpiculan ion Althaaossianat with some metal ions has been reactive in ethanol solvent and distilled water by (1:1) and water complexes and lotions to the accounts of the metal in the complex

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Publication Date
Sat Feb 09 2019
Journal Name
Journal Of The College Of Education For Women
A Study of the Problems of Learning and Translating Idioms
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Idioms are a very important part of the English language: you are told that if you want to go far (succeed) you should pull your socks up (make a serious effort to improve your behaviour, the quality of your work, etc.) and use your grey matter (brain).1 Learning and translating idioms have always been very difficult for foreign language learners. The present paper explores some of the reasons why English idiomatic expressions are difficult to learn and translate. It is not the aim of this paper to attempt a comprehensive survey of the vast amount of material that has appeared on idioms in Adams and Kuder (1984), Alexander (1984), Dixon (1983), Kirkpatrick (2001), Langlotz (2006), McCarthy and O'Dell (2002), and Wray (2002), among others

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Publication Date
Fri Jun 01 2012
Journal Name
Journal Of The College Of Languages (jcl)
A Stylistic Study of English Aphorisms of “Life and Death”
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In this paper , some of lexical stylistic , syntactical stylistic  devices , and one phonetic stylistic device are going to be illustrated in the study of the aphorisms of “life and death” . These stylistic  devices are parallelism , hyperbole , alliteration , meiosis , irony , oxymoron , cliché , litotes , metalepsis , and loose sentences.  This paper aims at identifying the functions and the  frequencies of these devices. These stylistic devices make one speech and writing more interesting and help to get the attention of readers/ listeners

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Publication Date
Sat Oct 01 2016
Journal Name
Journal Of Economics And Administrative Sciences
Practice of Continuous Auditing in accordance with Technology Acceptance Model: An analytical study of a sample of the Iraqi auditing Offices
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Abstract

This paper discusses the essence of the developmental process in auditing firms and offices at the world today. This process is focused on how to adopt the audit concepts which is based on Information and Communication Technology (ICT), including the Continuous Auditing (CA) in particular. The purpose of this paper is to design a practical model for the adoption of CA and its requirements according to the Technology Acceptance Model (TAM). This model will serve as a road map for manage the change and development in the Iraqi auditing firms and offices. The paper uses the analytical approach in reaching to the target results. We design the logical and systematic relations between the nine variable

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Publication Date
Sat Sep 14 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Correlation between Serum Levels of Factor I, CD59, Interferon-gamma, and Interleukin-6 with the Response to Rituximab in Iraqi Patients with Rheumatoid Arthritis
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Background: Rituximab is a chimeric IgG1 kappa immunoglobulin that has been genetically modified to incorporate human constant region sequences together with murine light- and heavy-chain variable region sequences. People use it to treat rheumatoid arthritis and certain malignancies. Objective: The study aimed to assess the potential association between the serum levels of Factor I, CD59, interleukins (IL)-6, and interferon-gamma (IFN)-γ and the response to Rituximab treatment in Iraqi rheumatoid arthritis patients. Methods: A cross-sectional study was conducted at the rheumatology center at Baghdad Teaching Hospital. Ninety adult patients who have been diagnosed with rheumatoid arthritis and are receiving  Rituximab intravenous i

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Publication Date
Thu Mar 01 2012
Journal Name
Advances In Materials Physics And Chemistry
Study the Effect of Irradiation Time and HF Concentration on Porosity of Porous Silicon and Study Some of the Electrical Properties of Its Based Device
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ABSTRACT Porous silicon has been produced in this work by photochemical etching process (PC). The irradiation has been achieved using ordinary light source (150250 W) power and (875 nm) wavelength. The influence of various irradiation times and HF concentration on porosity of PSi material was investigated by depending on gravimetric measurements. The I-V and C-V characteristics for CdS/PSi structure have been investigated in this work too.

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Publication Date
Fri Dec 14 2018
Journal Name
International Journal Of Women's Health And Reproduction Sciences
Role of Maternal Serum Glycodelin as Predictor of Ectopic Pregnancy in First Trimester
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Objectives: Assessment of glycodelin (GD) as a marker for unruptured ectopic pregnancy (EP) in the first trimester of pregnancy. Materials and Methods: This case-control study was conducted during June 2016 to May 2017 in the Obstetrics and Gynecological Department of Baghdad University at Baghdad teaching hospital/medical city complex. In this study, 100 pregnant women in their first trimester of pregnancy were included after clinical and ultrasonic findings. Results: Based on the results, GD levels in EP were significantly lower than those with normal intrauterine pregnancy (1.58 ± 1.18 vs. 30.1 ± 11.9). In addition, using receiver operator curve analysis, the cut-off GD level of 9.5 and less had acceptable validity results (100

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Publication Date
Wed Oct 30 2024
Journal Name
Iraqi Journal Of Science
Evaluation of the Activity of Olibanum Oil as an Immune Booster in Rats
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The applications of herbal medicine have recently acquired growing interest in range of the prophylaxis and treatment of diseases. Olibanum has been used since ancient eras and several reports studied the pharmacological characteristics of boswellic acid, particularly their effect on the inflammatory response, analgesic properties, and anti-arthritic activity mostly in cell lines, but new approaches include animal models to assess these natural derivatives effects taking into consideration of being safer than synthetic preparations.  The impact of olibanum oil on several parameters was studied in rats during this study. These included white blood cell (WBC) count, lactate dehydrogenase (LDH), and C reactive protein (CRP), as well a

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Publication Date
Tue Apr 03 2018
Journal Name
International Journal Of Science And Research (ijsr)
Synthesis, Spectral of Azo Dyes Complexes with Ni (II) and Cu (II) and Their Industrial and Bacteriological Application
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Azo dye ligand was produced by coupling the diazonium salt of 4aminoantipyrine with 2, 4-dimethylphenol. The structure of 1 azo compound was someone by elemental analyses, HNMR, FT-IR and UV-Vis spectroscopic mechanics. Metal complexes of nickel (II) and copper (II) have been performed and depicted. The formation of complexes has been identified by using flame atomic absorption, (C.H.N) Analysis, FT-IR and UV-Vis spectral process as well as, conductivity and magnetic properties quantifications. The nature of the complexes formed were studied succeed the mole ratio and continuous variation methods, Beer's law followed over a concentration 4 4 scope (1×10- - 3×10- M). High molar absorbtivity of the complex solutions were observed. Analytica

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