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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 Aug 01 2023
Journal Name
Electric Power Systems Research
Optimal design of high voltage composite insulators with grading rings in different configurations
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Publication Date
Mon Dec 11 2017
Journal Name
Al-khwarizmi Engineering Journal
Improvement of Mechanical and Rheological Properties of Natural Rubber for Anti-Vibration Applications
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Abstract  

This research aims to study and improve the passivating specifications of rubber resistant to  vibration. In this paper, seven different rubber recipes were prepared based on mixtures of natural rubber(NR)  as an essential part in addition to the synthetic rubber (IIR, BRcis, SBR, CR)with different rates. Mechanical tests such as tensile strength, hardness, friction, resistance to compression, fatigue and creep testing in addition to the rheological test were performed. Furthermore, scanning electron microscopy (SEM)test was used to examine the structure morphology of rubber. After studying and analyzing the results, we found that, recipe containing (BRcis) of 40% from th

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Publication Date
Sun Jul 01 2012
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
BLOOD PARASITES OF SOME PASSERIFORM BIRDS IN BAGHDAD AREA, CENTRAL IRAQ
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Examining of passeriform birds collected in Baghdad area revealed presence of seven species of blood parasites belonging to three genera, Haemoproteus, Leucocytozoon, and Plasmodium. Records of microfilariae (larval nematodes) were also indicated. Results showed wide distribution of Plasmodium relictum among passerine hosts.

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Publication Date
Tue Jun 30 2015
Journal Name
Al-kindy College Medical Journal
Major inflammatory patterns of chronic sinonasal diseases and their accompanied anatomical variations; CT scan review
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Background: Because of wide use of Functional Endoscopic Sinus Surgery (FESS) technique in the recent years and basic role of coronal computed tomography (CT) scan in demonstrating the normal drainage route of para-nasal sinuses, identifying the major patterns of inflammatory sinonasal disease and accompanied anatomical variations is essential for appropriate preoperative surgical planning. In review of publisthed literature, there is no data on CT patterns of chronic inflammatory sinonasal disease and their accompained anatomical variations of nose and PNS in our local population.Objectives: was to determine the frequency of CT patterns and variations in patients with sinonasal symptoms.Methods: This was a cross sectional descriptive st

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Publication Date
Sat Jan 15 2022
Journal Name
Natural Hazards
Temporal dynamic drought interpretation of Sawa Lake: case study located at the Southern Iraqi region
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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
Study of Aerodynamic Surface Roughness for Baghdad City Using Signal-Level Measurements
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Roughness length is one of the key variables in micrometeorological studies and environmental studies in regards to describing development of cities and urban environments. By utilizing the three dimensions ultrasonic anemometer installed at Mustansiriyah university, we determined the rate of the height of the rough elements (trees, buildings and bridges) to the surrounding area of the university for a radius of 1 km. After this, we calculated the zero-plane displacement length of eight sections and calculated the length of surface roughness. The results proved that the ranges of the variables above are ZH (9.2-13.8) m, Zd (4.3-8.1) m and Zo (0.24-0.48) m.

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Publication Date
Fri Dec 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Permeability Prediction in One of Iraqi Carbonate Reservoir Using Statistical, Hydraulic Flow Units, and ANN Methods
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   Permeability is an essential parameter in reservoir characterization because it is determined hydrocarbon flow patterns and volume, for this reason, the need for accurate and inexpensive methods for predicting permeability is important. Predictive models of permeability become more attractive as a result.

   A Mishrif reservoir in Iraq's southeast has been chosen, and the study is based on data from four wells that penetrate the Mishrif formation. This study discusses some methods for predicting permeability. The conventional method of developing a link between permeability and porosity is one of the strategies. The second technique uses flow units and a flow zone indicator (FZI) to predict the permeability of a rock mass u

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Publication Date
Wed Dec 01 2010
Journal Name
Al-khwarizmi Engineering Journal
Prediction of Equilibrium Mixing Index and Optimum Mixing Time for Three solid materials in Fluidized Column
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     Equilibrium and rate of mixing of free flowing solid materials are found using gas fluidized bed. The solid materials were sand (size 0.7 mm), sugar (size0.7 mm) and 15% cast iron used as a tracer. The fluidizing gas was air with velocity ranged from 0.45-0.65 m/s while the mixing time was up to 10 minutes. The mixing index for each experiment was calculated by averaging the results of 10 samples taken from different radial and axial positions in fluidized QVF column 150 mm ID and 900 mm height.

     The experimental results were used in solving a mathematical model of mixing rate and mixing index at an equilibrium proposed by Rose. The results show that mixing index increases with inc

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Publication Date
Fri Mar 01 2024
Journal Name
Baghdad Science Journal
Study the Structural Properties of Porous Silicon and their Applications as Thermal Sensors
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The photo-electrochemical etching (PECE) method has been utilized to create pSi samples on n-type silicon wafers (Si). Using the etching time 12 and 22 min while maintaining the other parameters 10 mA/cm2 current density and HF acid at 75% concentration.. The capacitance and resistance variation were studied as the temperature increased and decreased for prepared samples at frequencies 10 and 20 kHz. Using scanning electron microscopy (SEM), the bore width, depth, and porosity % were validated. The formation of porous silicon was confirmed by x-ray diffraction (XRD) patterns, the crystal size was decreased, and photoluminescence (PL) spectra revealed that the emission peaks were centered at 2q of 28.5619° and 28.7644° for et

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Publication Date
Wed Jun 15 2016
Journal Name
Iraqi National Journal Of Chemistry
Physical and Electrical Study of Different Carbone Nanomaterials as Modifying Material for SPCE
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In this work was prepared three different types of modified screen printed carbon electrode (SPCEs) with drops casted method, the used carbone nanomaterials were the MWCNT, functionalized –MWCNT (f-MWCNT) and After several experiments were made to find an appropriate ratio to make good GOT/f-MWCNT nanocomposite, and found the suspension mixture (1:1) from GOT/f-MWCNT (f-MWCNT-GOT). The electrical and physical properties were performed with cyclic voltammeter technique, and studied the maximum current response, the effective surface area, effect of the pH value and the determination of active surface area for MWCNT-SPCE , f-MWCNT-SPCE and f-MWCNT-GOT/SPCE as (0.04 cm2), (0.119 cm2) and (0.115 cm2) respectively, the surface coverage concent

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