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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
Sun Feb 17 2019
Journal Name
Iraqi Journal Of Physics
Classification of the galaxy Milky Way using variable precision rough sets technique
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Astronomy image is regarded main source of information to discover outer space, therefore to know the basic contain for galaxy (Milky way), it was classified using Variable Precision Rough Sets technique to determine the different region within galaxy according different color in the image. From classified image we can determined the percentage for each class and then what is the percentage mean. In this technique a good classified image result and faster time required to done the classification process.

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Publication Date
Wed Mar 30 2022
Journal Name
Journal Of Educational And Psychological Researches
University Strategic Planning Necessary to Invest the Outputs of the Distinguished Schools
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The seventh international scientific conference held at the "University of Baghdad" College of Education "Ibn Rushd" 14-15 / 4/2019, confirmed in its recommendations the need to draw clear strategic planning to invest the qualitative inputs from the Ministry of Education and focus on it in higher education, which requires educational institutions to amend from its current strategies or adopting new strategies in a way that contributes to presenting new ways to compete and keep pace with scientific progress and to find realistic and objective working methods. The aim of the current study is to identify the reality of university strategic planning to invest the outputs of the distinguished schools of the heads of public universities. The r

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Publication Date
Tue Dec 01 2020
Journal Name
Baghdad Science Journal
Genotypic Variations of Mutans Streptococci Isolated from Dental Caries by REP-PCR
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Mutans streptococci (MS) are a group of oral bacteria considered as the main cariogenic organisms. MS consists of several species of genus Streptococcus which are sharing similar phenotypes and genotypes. The aim of this study is to determine the genetic diversity of the core species of clinical strains of Streptococcus mutans, Streptococcus sobrinus and Streptococcus downei by using repitative extragenic palindromic (REP) primer. The DNA of the clinical strains of S. mutans (n=10), S. sobrinus (n=05) and S. downei (n=04) have been employed in the present study, which have been previously isolated from caries active subjects. The DNA of the clinical and reference strains was

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Publication Date
Wed Nov 14 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Simulation of Batch Reactive Distillation for Biodiesel Production from Oleic Acid Esterification
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The present work concerns with simulating unsteady state equilibrium model for production of methyl oleate (biodiesel) from reaction of oleic acid with methanol using sulfuric acid as a catalyst in batch reactive distillation. MESHR equations of equilibrium model were solved using MATLAB (R2010a). The validity of simulation model was tested by comparing the simulation results with a data available in literature. UNIQUAC liquid phase activity coefficient model is the most appropriate model to describe the non-ideality of OLAC-MEOH-MEOL-H2O system. The chemical reactions rates results from EQ model indicating the rates are controlled by chemical kinetics. Several variables was studied such as molar ratio of methanol to oleic acid 4:1, 6:1

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Publication Date
Mon Apr 01 2019
Journal Name
Journal Of Engineering
Investigation of Optimum Heat Flux Profile Based on the Boiling Safety Factor
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An experimental study is conducted to investigate the effect of heat flux distribution on the boiling safety factor of its cooling channel. The water is allowed to flow in a horizontal circular pipe whose outlet surface is subjected to different heat flux profiles. Four types of heat flux distribution profiles are used during experiments: (constant distribution profile, type a, triangle distribution profile with its maximum in channel center, type b, triangle distribution profile with its maximum in the channel inlet, type c, and triangle distribution profile with its maximum in the channel outlet, type d). The study is conducted using heat sources of (1000 and 2665W), water flow rates of (5, 7 and 9 lit/min). The water

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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 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
Thu May 07 2015
Journal Name
Journal Of Infrared, Millimeter, And Terahertz Waves
Distinguishing Gasoline Engine Oils of Different Viscosities Using Terahertz Time-Domain Spectroscopy
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Publication Date
Mon Jan 01 2018
Journal Name
International Journal Of Surgery Open
Does preoperative magnetic resonant cholangiopancreatography (MRCP), improve the safety of laparoscopic cholecystectomy?
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<bold>ABSTRACT</bold> <sec> <title>Background:

Magnetic resonance cholangiopancreatography (MRCP) is a non-invasive imaging test with excellent overall sensitivity and specificity for demonstrating the level and the presence of a biliary obstruction. MRCP has emerged as an accurate, diagnostic modality for investigating the biliary and pancreatic duct. In some cases, it has been recommended that preoperative MRCP is a good choice for the detection of CBD stones.

Aim:

The aim of the s

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Publication Date
Mon Jan 01 2024
Journal Name
Journal Of Engineering
Assessment of Traditional Asphalt Mixture Performance Using Natural Asphalt from Sulfur Springs
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This research utilized natural asphalt (NA) deposits from sulfur springs in western Iraq. Laboratory tests were conducted to evaluate the performance of an asphalt mixture incorporating NA and verify its suitability for local pavement applications. To achieve this, a combination of two types of NA, namely soft SNA and hard HNA, was blended to create a binder known as Type HSNA. The resulting HSNA exhibited a penetration grade that adhered to Iraqi specifications. Various percentages of NA (20%, 40%, 60%, and 80%) were added to petroleum asphalt. The findings revealed enhanced physical properties of HSNA, which also satisfied the requirements outlined in the Iraqi specifications for asphalt cement.

Consequently, HS

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