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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
Tue Jun 17 2025
Journal Name
Baghdad Science Journal
Utilizing an Atomic Force Microscopy with Continuous Flow Injection Analysis using NAG-4(sources)x3 with Three Solar Cells (NAG-4SX3-3D) Analyzer for Studying the Surface Morphology of the Precipitate of the Cyproheptadine-HCl and Loratadine
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Publication Date
Thu Jun 30 2016
Journal Name
Iraqi Geological Journal
ASSESSMENT OF GROUNDWATER QUALITY USING WATER QUALITY INDEXIN, AL-HAWIJA AREA, NORTHERN IRAQ
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The quality of groundwater in the Al-Hawija area was assessed using a water quality index. Data of nine physico-chemical parameters of 28 groundwater wells were used to calculate the water quality index (WQI). A heterogeneous water quality was reported, where in close proximity to the Lesser Zab River (LZR), it has low WQI values and permissible for human consumptions due to the dilution processes by fresh water; whereas, it becomes deteriorated in areas located far away the river. The values of WQI ranges from 22 to 336, indicating a good to very poor groundwater quality.

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Some New Monemer and Polymers Containing Hetero Cyclic Rings With Study of Their Physical Properties.
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Number of new polyester and polyamide are prepared as derivatives from 5,5`-(1,4-phenylene)-bis-(1,3,4-thiadiazole-2-amine) [C1], three series of heterocyclic compounds were synthesized.The first series includes the Schiff base [C2] prepared from the reaction between compound [C1] with p-hydroxy benzaldehyde in presence of acetic acid and absolute ethanol , then these derivatives have reaction with maleic anhydride , phthalic anhydride and sodium azide, respectively to obtain the compounds [C3-5] contaning (oxazepine and tetrazole) rings.The third series of compounds [C1-5] has transformed to their polymers [C6-15] by reaction with adipoyl chloride and glutroyl chloride , respectively. The reaction was followed by T.L.C and ident

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Publication Date
Thu Jan 01 2015
Journal Name
كلية التربيه للعلوم الصرفه ابن الهيثم
Purification and Genetic Study of G-Protein Coupled Receptor from Saccharomyces cerevisiae and sera of Patients with Heart Thrombosis
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Publication Date
Sun Sep 04 2016
Journal Name
Baghdad Science Journal
Comparative Study of Grains, Flours and Baking Quality of Wheat Cultivar (Uruq) with Other Wheat Cultivars (Triticumaestivum L.) in Iraq
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The grain hardness, wet and dry gluten contents, protein and ash contents are determined in grains from different cultivars of wheat which are important in food products, either which are present in raw materials or in final products. Wheat is also a very important food raw material, and flour as the final product of milling. The importance of knowing the physical and chemical properties of wheat and flour is due to the determination of quality and kind of flour which is produced after the milling process. In this work, some physical and chemical properties of different wheat cultivars are determined and the comparisons of these characteristics are performed in both wheat and flour. Uruq Wheat sample (W5) has the highest results when compar

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Publication Date
Thu Apr 30 2020
Journal Name
The Asian Esp Journal
A Linguistic Study of ''and'' (و) in Arabic and English.
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The conjunctive ''and'' and its Arabic counterpart ''و'' are discourse markers that express certain meanings and presuppose the presence of other elements in discourse. They are indispensable aids to both the text writers and readers. The present study aims to show that such cohesive ties help the writer to organize his main argument and communicate his ideas vividly and smoothly. They also serve as explicit signals that help readers unfold text and follow its threads as realized in the progression of context. The researcher has utilized the Quirk Model of Semantic Implication for data analysis. A total of 42 (22 for English and 20 for Arabic) political texts selected from different elite newspapers in both Arabic and English for the analy

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Publication Date
Tue Jun 30 2015
Journal Name
Al-khwarizmi Engineering Journal
The Influence of the Magnetic Abrasive Finishing System for Cylindrical Surfaces on the Surface Roughness and MRR
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Abstract

Magnetic abrasive finishing (MAF) is one of the advanced finishing processes, which produces a high level of surface quality and is primarily controlled by a magnetic field. This paper study the effect of the magnetic abrasive finishing system on the material removal rate (MRR) and surface roughness (Ra) in terms of magnetic abrasive finishing system for eight of input parameters, and three levels according to Taguchi array (L27) and using the regression model to analysis the output (results). These parameters are the (Poles geometry angle, Gap between the two magnetic poles, Grain size powder, Doze of the ferromagnetic abrasive powder, DC current, Workpiece velocity, Magnetic poles velocity, and Finishi

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Publication Date
Sat Oct 28 2023
Journal Name
Baghdad Science Journal
Antibiotic Resistance of Staphylococcus Sp. Isolated from Air, Surface, Food and Clinical samples Collected from Baghdad Hospital
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Staphylococcus Sp.is the most common type of bacteria found in contamination place, we design this
study to compare the contamination accident between two hospitals in Baghdad.One of them isthe Burns
Specialist Hospital in the Medical CityinRusafa and another one is Al-Karama Hospital in Karkh. The
samples were collected fromOperativeWard No1 (OW1), Operative Ward No2 (OW2), Consulting Pharmacy
(CP), Emergency Room (ER), Reception Room (RR), Women's Ward (WW) and Men's Ward (MW).The
samples were taken from inside each clinical unit, surfaces, food, and air. The results showed that the
number of samples containing Staphylococcus sp. bacteria is 81, including 45 belonging to Al-Karama Burns
Ward Ho

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Publication Date
Sun Dec 15 2019
Journal Name
Al-academy
Virtual Reality Technology and its Uses in Industrial Product Design: فلاح حسن هادي -صلاح نوري محمود
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The research (Virtual Reality Technology and its Uses in Industrial Product Design) is interested in the virtual reality technology used in the industrial product design and consequently knowing the functions achieved in the industrial product according to the data of that technology which participates in activating the mental and imaginary image of the user which show the parameters of the technical transformation of that product. The terms used in the research have been defined to guide the reader. The second chapter, the theoretical framework consisted of three sections the first is concerned with technology in the industrial design. The second is concerned with the virtual environment and the virtual reality. The thirds chapter consi

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Publication Date
Sat Nov 01 2008
Journal Name
Digital Signal Processing
A high performance parallel Radon based OFDM transceiver design and simulation
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major goal of the next-generation wireless communication systems is the development of a reliable high-speed wireless communication system that supports high user mobility. They must focus on increasing the link throughput and the network capacity. In this paper a novel, spectral efficient system is proposed for generating and transmitting twodimensional (2-D) orthogonal frequency division multiplexing (OFDM) symbols through 2- D inter-symbol interference (ISI) channel. Instead of conventional data mapping techniques, discrete finite Radon transform (FRAT) is used as a data mapping technique due to the increased orthogonality offered. As a result, the proposed structure gives a significant improvement in bit error rate (BER) performance. Th

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