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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 Jun 01 2013
Journal Name
Nahrain University, College Of Engineering Journal
Planned Reliability Improvement Calculation of Iraqi Super Grid Applying Fuzzy Logic Method
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Reliability is an essential measure and important component of all power system planning and operation procedures. It is one of the key design factors when designing complex, critical and expensive systems. This paper presents a fuzzy logic approach for reliability improvement planning purposes. Evaluating the reliability of the complex and large planned Iraqi super grid ;as Al- Khairat generating station with its tie set is intended to be compact to that grid; and determination of the given reliability improvement project are the major goals of the paper. Results show that the Iraqi super grid reliability is improved by 9.64%. In the proposed technique, fuzzy set theory is used to include imprecise indices of different components in normal

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Publication Date
Sat Dec 01 2018
Journal Name
Political Sciences Journal
Protecting woman during armed conflicts under the development of international humanitarian law
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The international humanitarian law found the special rules to protect women meanwhile the armed conflicts whether international or non-international. These rules are adopted for woman because of two reasons : that she is from civilians and on the other hand that her special constitution demands a special protection. The international community's attention of women is increased as a result of the tragic situation that faced women around the world especially in the Middle East and particularly in Iraq during the American-British war and ISIS period, these two periods sort many negative effects that reach women such as captivity, slavery, sexual enslavement and rape women especially Yazidis and Christians....

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Publication Date
Mon Jan 28 2019
Journal Name
Journal Of The College Of Education For Women
The Social Motive Behind the Inclusion of Moses Story Within Andalusi Poetry
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The significance of the social motivation lies in showing the great and important role of the story of the prophet of ( Moser ( Peace upon him) in Quran , especially , it is considered the greatest one in Quran , as that confirmed by the poets of Andalusera ,as it includes aspects similar to that prevailing over in their environments and their social life via the social motivation. Moreover , the relation's poets with the Andalus society where suitability prevailing over consistent with the events of the story; bedsides, artistic expression about the society for being considered as a trust mirror reflect real facts surrounded by the Andalussociety with all its sides and aspects . Thus , the poet takes Quran , especially the story of Mose

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Publication Date
Fri Jan 02 2026
Journal Name
Journal Of Baghdad College Of Dentistry
A Micro Computed Tomography Assessment of New Carrier-Based Root Canal Fillings
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Background: The main aim of the present study is to qualify and quantify voids formation of root canals obturated with GuttaCore (GC) and experimental Hydroxyapatite polyethylene (HA/PE) as new carrier-based root canal fillings by using micro computed tomography scan. Materials and methods: In the present study, eight straight single-rooted human permanent premolar teeth are selected and disinfected, then stored in distilled water. The teeth decoronated leaving a root length of 12mm each. The root canals instrumented by using crown down technique and the apical diameter of the root canal prepared to a size # 30/0.04 for achieving standardized measurements. A 5mL of 17% EDTA used to remove the smear layer followed by 5mL of 2.5% NaOCl and r

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Publication Date
Fri Aug 02 2024
Journal Name
Engineering, Technology & Applied Science Research
Contributory Factors related to the Tensile Strength of Hot Mix Asphalt Concrete
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Tensile strength is a critical property of Hot Mix Asphalt (HMA) pavements and is closely related to distresses such as fatigue cracking. This study aims to evaluate methods for assessing fatigue cracking in Asphalt Concrete (AC) mixes. In order to achieve optimum density at different binder contents, the mixes were compressed using a gyratory compactor. Tensile strength was assessed using the Indirect Tensile (IDT) and Semi-Circular Bend (SCB) tests. The results showed that the tensile strength measured by the SCB test was consistently higher than that measured by the IDT test at 25 °C. In addition, the SCB test showed a stronger correlation between increasing binder content and tensile strength. For binder contents ranging from 4

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Publication Date
Mon Jul 01 2013
Journal Name
Http://www.i-csrs.org/volumes/gisars/vol.3/vol.3.1.1.july.12.pdf
Remote sensing technique to monitoring the risk of soil degradation using NDVI
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In order to take measures in controlling soil erosion it is required to estimate soil loss over area of interest. Soil loss due to soil erosion can be estimated using predictive models such as Universal Soil Loss Equation (USLE). The accuracy of these models depends on parameters that are used in equations. One of the most important parameters in equations used in both of models is (C) factor that represents effects of vegetation and other land covers. Estimating land cover by interpretation of remote sensing imagery involves Normalized Difference Vegetation Index (NDVI), an indicator that shows vegetation cover. The aim of this study is estimate (C) factor values for Part of Baghdad city using NDVI derived from satellite Image of Landsat-7

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Publication Date
Sun Dec 02 2018
Journal Name
Indian Journal Of Public Health Research & Development
A revised checklist of the blister beetles genera (Coleoptera, Meloidae) from Iraq
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Publication Date
Wed Jan 01 2020
Journal Name
Methods And Objects Of Chemical Analysis
Predicting The Composition Of Qurna Crude Oil Fraction By Ternary Composition Diagram
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With a goal to identify, and ultimately removing from the oil fraction, the carcinogenic components, an oil fraction oil has been analyzed into a main three hydrocarbon groups, paraffins, aromatics, and polycyclic saturates. A multi-stage adsorption apparatus has been used. Four units of 300 g alumina each seems to be sufficient for removing the polynuclear aromatics from 75 g of an oil fraction boiling between 365-375 °C from Qurna crude oil. The usefulness of the ternary diagram for analyzing the oil fraction to the three hydrocarbons groups has been studied and verified. An experimentally based linear relationship of density and refractive index was established to enable of identifying the composition of an oil fraction using th

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Publication Date
Sun Jul 30 2023
Journal Name
Iraqi Journal Of Science
Estimation of the Standard Atmospheric Earth Model Parameters at 86 km Altitude
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     Utilizing the Turbo C programming language, the atmospheric earth model is created from sea level to 86 km. This model has been used to determine atmospheric Earth parameters in this study. Analytical derivations of these parameters are made using the balancing forces theory and the hydrostatic equation. The effects of altitude on density, pressure, temperature, gravitational acceleration, sound speed, scale height, and molecular weight are examined. The mass of the atmosphere is equal to about 50% between sea level and 5.5 km. g is equal to 9.65 m/s2 at 50 km altitude, which is 9% lower than 9.8 m/s2 at sea level. However, at 86 km altitude, g is close to 9.51 m/s2, which is close to 15% smaller than 9.8 m/s2.  These resu

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Publication Date
Thu Jan 11 2024
Journal Name
Research Square
Exploring the Potential of Terrestrial Isopoda, Porcellionides cingendus, for Assessing Environmental Sustainability
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Abstract<p><bold>Introduction:</bold> Environmental sustainability is crucial for maintaining diverse and productive biological systems. Terrestrial isopods, such as Porcellionides cingendus, are known for their environmentally friendly characteristics and adaptability. This study explores the potential of <italic>P. cingendus</italic> in improving environmental sustainability. <bold>Methods:</bold> Samples of P. cingendus were collected from various locations and reared in controlled environments. Waste consumption efficiency was evaluated by measuring the consumption of various cellulosic wastes over 15 days. Statistical analysis was performed using One-Way ANOVA. <jat></jat></p> ... Show More
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