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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
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
Iraqi porcelanite Rocks for Efficient Removal of Safranin Dye from Aqueous Solution
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This research includes a study of the ability of Iraqi porcelanite rocks powder to remove the basic Safranine dye from its aqueous process by adsorption. The experiments were carried out at 298Kelvin in order to determine the effect of the starting concentration for Safranin dye, mixing time, pH, and the effect of ionic Strength. The good conditions were perfect for safranine dye adsorption was performed when0.0200g from that adsorbed particles and the removal max percentage  was found  be 96.86%  at 9 mg/L , 20 minutes adsorption time and at PH=8 and in 298 K. The isothermal equilibrum stoichiometric adsorption confirmed, the process data were examined by Langmuir, Freundlich and Temkin adsorption equations at different temperatures

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Publication Date
Sun Mar 15 2020
Journal Name
Iraqi Journal Of Science
Specifying Quality of a Tight Oil Reservoir through 3-D Reservoir Modeling
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Increasing hydrocarbon recovery from tight reservoirs is an essential goal of oil industry in the recent years. Building real dynamic simulation models and selecting and designing suitable development strategies for such reservoirs need basically to construct accurate structural static model construction. The uncertainties in building 3-D reservoir models are a real challenge for such micro to nano pore scale structure. Based on data from 24 wells distributed throughout the Sadi tight formation. An application of building a 3-D static model for a tight limestone oil reservoir in Iraq is presented in this study. The most common uncertainties confronted while building the model were illustrated. Such as accurate estimations of cut-off permeab

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Publication Date
Mon Oct 03 2016
Journal Name
Applied Research Journal
DETERMINATION OF THE GEOID HEIGHT (GEOID UNDULATION) BY USING MODERN SURVEYING TECHNOLOGIES
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In this work, a large part of Baghdad University campus has been selected. The determination of Geoidal height for the local area requires Ground Control Points which both Ellipsoidal and Orthometric heights are known to compute the difference between them. The first step of the leveling process began by selected the Ground Control Points (GCPs) around the area of the work, and then divided them into two groups of the network traverse stations. They were leveled and adjusted depend on the number of the Bench Marks (B.M.s). Total Station TS (Nikon Nivo 5C) and Global Positioning System (GPS-Garmin 78 map) are used to do this application. The aim of the proposed work was to determine the height of the Geoid surface in the study area. The Geoi

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Publication Date
Tue Oct 30 2018
Journal Name
Iraqi Journal Of Physics
Optical properties of ZnO/MgF2 bilayer thin films prepared by PVD technique
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Zinc Oxide (ZnO) is considered as one of the best materials already used as a window layer in solar cells due to its antireflective capability. The ZnO/MgF2 bilayer thin film is more efficient as antireflective coating. In this work, ZnO and ZnO/MgF2 thin films were deposited on glass substrate using pulsed laser deposition and thermal evaporation deposition methods. The optical measurements indicated that ZnO thin layer has an energy gap of (3.02 eV) while ZnO/MgF2 bilayer gives rise to an increase in the energy gap. ZnO/MgF2 bilayer shows a high energy gap (3.77 eV) with low reflectance (1.1-10 %) and refractive index (1.9) leading to high transmittance, this bilayer could be a good candidate optical material to improve the performance

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Publication Date
Sun Sep 03 2017
Journal Name
Baghdad Science Journal
Photocatalytic degradation of indigo carmine by ZnO photocatalyst under visible light irradiation
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In this work, the photocatalytic degradation of indigo carmine (IC) using zinc oxide suspension was studied. The effect of influential parameters such as initial indigo carmine concentration and catalyst loading were studied with the effect of Vis irradiation in the presence of reused ZnO was also investigated. The increased in initial dye concentration decreased the photodegradation and the increased catalyst loading increased the degradation percentage and the reused-ZnO exhibits lower photocatalytic activity than the ZnO catalyst. It has been found that the photocatalytic degradation of indigo carmine obeyed the pseudo-first-order kinetic reaction in presence of zinc oxide. This was found from plotting the relationship between ln

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Publication Date
Sat Feb 20 2010
Journal Name
Indian Journal Of Science And Technology
Investigation on picosecond laser ablation of dental material using FIB/SEM techniques
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Publication Date
Thu Feb 01 2018
Journal Name
Applied Mathematical Modelling
Identification of a multi-dimensional space-dependent heat source from boundary data
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Publication Date
Mon Sep 03 2012
Journal Name
The International Archives Of The Photogrammetry, Remote Sensing And Spatial Information Sciences
CALIBRATION OF FULL-WAVEFORM ALS DATA BASED ON ROBUST INCIDENCE ANGLE ESTIMATION
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Abstract. Full-waveform airborne laser scanning data has shown its potential to enhance available segmentation and classification approaches through the additional information it can provide. However, this additional information is unable to directly provide a valid physical representation of surface features due to many variables affecting the backscattered energy during travel between the sensor and the target. Effectively, this delivers a mis-match between signals from overlapping flightlines. Therefore direct use of this information is not recommended without the adoption of a comprehensive radiometric calibration strategy that accounts for all these effects. This paper presents a practical and reliable radiometric calibration r

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Publication Date
Mon Jun 06 2022
Journal Name
Journal Of Experimental Agriculture International
Some Aspects of Life for Egg Parasite Pseudoligosita babylonica Viggiani (Hymenoptera: Trichogrammatidae)
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Due to the importance of egg parasitoids inthe natural and biological control of economically important insects, including egg parasitoid Pseudoligositaba bylonica Viggiani on dubas bug, the spread of the parasitoid and population distribution of parasitoid, In order to estimate the role of parasitoid as one of the biological factors in decreasing population density of dubas bug on date palm. Some aspects of the life of parasitoids were also studied, including the role of insect parasitoids in organizing the population of their families, geographical distribution and hosts range of genus Pseudoligosita, seasonal presence of parasitoid Pseudoligositaba bylonica Viggiani (Hymenoptera: Trichogrammatidae) , life studies and percentages

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Publication Date
Thu Dec 15 2022
Journal Name
Alustath Journal
''The Middle Poetry of John Clare: The Rural Muse's Mature Nature Poetry''
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