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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
Mon Jun 28 2021
Journal Name
Journal Of The College Of Education For Women
The Developmental Role of Social Work in Reducing Social Extremism:A Field Study in Baghdad University-College of Mass Communication as a Model: محمد حميد علوان
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This study deals with the role that social work profession plays in all its fields to reduce social extremismat home, or school or within society. The study aims to: examine the historical roots of social work in the Iraqi society, investigate the objectives of the developmental role of social work, review the theories of social extremism, its characteristics, and causes, and to analyze the developmental role of social work to limit social extremism. To meet the objectives of the study, a descriptive analytical approach has been adopted. It involves using the social sampling survey method, i.e., a questionnaire tool in the University of Baghdad community-College of Media. The sample was randomly selected to include (100) students from th

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Publication Date
Wed Apr 01 2015
Journal Name
Journal Of Environmental Engineering
Using Granular Dead Anaerobic Sludge as Permeable Reactive Barrier for Remediation of Groundwater Contaminated with Phenol
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Publication Date
Wed Apr 12 2017
Journal Name
Journal Of Engineering
Cultivation of Chlorella Vulgaris Using Airlift Photobioreactor Sparged with 5%CO2-Air as a Biofixing Process
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The present paper addresses cultivation of Chlorella vulgaris microalgae using airlift photobioreactor that sparged with 5% CO2/air. The experimental data were compared with that obtained from bioreactor aerated with air and unsparged bioreactor. The results showed that the concentration of biomass is 0.36 g l-1 in sparged bioreactor with CO2/air, while, the concentration of biomass reached to 0.069 g l-1 in the unsparged bioreactor. They showed also that aerated bioreactor with CO2/air gives more biomass production even the bioreactor was aerated with air. This study proved that application of sparging system for cultivation of Chlorella vulgaris microalgae using either CO2/air mixture or air has a significant growth rate, since the biorea

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Publication Date
Fri Jan 01 2016
Journal Name
Asian Journal Of Chemistry
Zwitterionic Ion Chromatography of Dansyl Amino Acids with 4-Vinylbenzyl Dimethyl Ammonio Pentanesulfonate as Stationary Phase
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Publication Date
Fri Jun 30 2023
Journal Name
The International Tinnitus Journal
Adenoidectomy and Endoscopic Myringotomy with and without ventilation tube insertion for Treatment of Otitis Media with Effusion in 6-12 years old Children
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Publication Date
Fri May 01 2015
Journal Name
Journal Of Engineering
Numerical Analysis of Fluid Flow and Heat Transfer by Forced Convection in Channel with one-sided Semicircular Sections and Filled with Porous Media
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This research presents a numerical study to simulate the heat transfer by forced convection as a result of fluid flow inside channel’s with one-sided semicircular sections and fully filled with porous media. The study assumes that the fluid were Laminar , Steady , Incompressible and inlet Temperature was less than Isotherm temperature of a Semicircular sections .Finite difference techniques were used to present the governing equations (Momentum, Energy and Continuity). Elliptical Grid is Generated using Poisson’s equations . The Algebraic equations were solved numerically by using (LSOR (.This research studied the effect of changing the channel shapes on fluid flow and heat transfer  in two cases ,the first: cha

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Publication Date
Thu Oct 01 2020
Journal Name
Biochemical And Cellular Archives
Study on the effect of methotraxate drug on Retinol-Binding Protein 4 (RBP4), nesfatin and some trace elements in Iraqi male patients with rheumatoid arthritis
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Methotrexate (MTX) is one of the most effective medications to treat rheumatoid arthritis (RA).Aserum of 60 Iraqi male patients suffering from RA as (G1) was newly diagnosis and the same patient in G1 after taking MTX as G2 and 40 Iraqi male healthy control as G3. Nesfatin-1 (Nf-1) is belong to the adipokine family withpleiotropic effect. Nf-1 has been found in different tissues, including stomach, pancreas, bone cells, cartilage and heart. Retinol binding protein (RBP4) was known as transpoter of retinol from its storage sites in the liver to the extrahepatic tissues. Moreover, RBP4 acts as adipokine and contributes in the pathophsyology of prototypic inflammatory disease, rheumatoid arthritis (RA). The results showed a significant increas

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Publication Date
Mon Jun 01 2009
Journal Name
Journal Of Economics And Administrative Sciences
Environmental management system in accordance with the requirements of the international standard (ISO 14004) and its applicability "Case study at Al-Ma'mun plant (vegetable oil)"
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 The search aims to clarify pollution to negative effects on environment and to an increasing in the dangerous polluted materials that discharged out these factories. To make active procedures in order to limit the environmental pollution.   

 The search problem came from an assumption which has the researched factory is suffering from the lack of applying the international specification      ( ISO 14004 ). The research problem assimilated by these questions:

  1. What is the level or organization in thinking of environmental system according to ISO 14004 .
  2. What are the requirements used in researched factor

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Publication Date
Fri Dec 23 2011
Journal Name
International Journal Of The Physical Sciences
Fast prediction of power transfer stability index based on radial basis function neural network
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Publication Date
Sun Dec 01 2019
Journal Name
Baghdad Science Journal
Preparation and Characterization of (Hyacinth plant / Chitosan) Composite as a Heavy Metal Removal
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In this study, the preparation and characterization of hyacinth plant /chitosan composite, as a heavy metal removal, were done. Water hyacinth plant (Eichhorniacrasspes) was collected from Tigris river in Baghdad. The root and shoot parts of plant were ground to powder. Composite materials were prepared at different ratios of plant part (from 2.9% to 30.3%, wt /wt) which corresponds to (30-500mg) of hyacinth plant (root and shoot) and chitosan. The results showed that all examined ratios of plant parts have an excellent absorption to copper (Cu (II)). Moreover, it was observed that 2.9% corresponds (30mg) of plant root revealed highest removal (82.7%) of Pb (II), while 20.23% of shoot removed 61% of Cd (II) within 24 hr

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