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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 Sep 01 2020
Journal Name
Journal Of Engineering
Stabilization of Al-Rustamiya Waste Water Treatment Plant Sludge Using Lime
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A study was performed to evaluate heavy metals removal from sewage sludge using lime. The processes of stabilization using alkaline chemicals operating on a simple principle of raising pH to 12 or higher, with sufficient mixing and suitable contact time to ensure that immobilization can reduce heavy metals. A 0.157 m3 tank was designed to treat Al-Rustemeyia wastewater treatment plant sludge. Characteristics of raw sludge were examined through two parameters: pH and heavy metal analysis. Different lime doses of (0- 25) g CaO/100 g sludge were mixed manually with raw sludge in a rotating drum. The samples were analyzed two hours after mixing. pH and heavy metals results were compared with EPA and National Iraqi Stand

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Publication Date
Mon Sep 30 2013
Journal Name
Iraqi Journal Of Science
Protective Effect of Vitamin A against Oxidative Stress Caused by Methotrexate
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Methotrexate (MTX), a folate antagonist agent, is mainly used in treatment of malignant tumors and autoimmune diseases. The present study was undertaken to determine whether antioxidant vitamin (vitamin A) could ameliorate methotrexate induced oxidative stress in male rabbits. Twenty male rabbits were randomly assigned into four groups. Group 1: control group, Group 2: MTX-treated group (received 20 mg/kg MTX intraperitoneally), Group 3: Vit.A treated group received 5000 IU Vit.A orally) and Group 4: MTX+Vit.A treated group received MTX 20 mg/kg plus 5000 IU vit.A). After 4 weeks of treatment, blood samples were collected by cardiac puncture to determine the serum malondialdehyde (MDA), as a good indicator for lipid peroxidation and

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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Economics And Administrative Sciences
The Impact Of Knowledge Innovation On Strategic Empowerment (Comparative Field Research)
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The Innovation Of Knowledge Is An Important And A Key Element In The Progress And Business Excellence Organizations, Therefore Requires Several Elements To Help Create And Implement And Move The Innovation Process Of Knowledge, Including The Strategic Empowerment Associated With The Element Of The Process Of Strategic Momentum Engine Driven Wheel Continuous Dynamic Innovation, And Focused Research Problem By Measuring The Availability Of Strategic Empowerment When Individuals From By Senior Departments And Ways To Help Organizations To Provide Empowerment Commensurate With The Requirements Of Achieving The Goals Of Time And Place Appropriate For The Individual, And The Importance Of Research Stems From The Importance Of The Varia

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Publication Date
Thu Dec 13 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
The Effect of Toxoplasma Gondii on DNA SequenceAlteration among BreastCancer Patients
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Objective: The study aims to determine the effect of Toxoplasma gondii infection on the
genetic sequence of breast cancer patients in the Medical City Hospital – Tumor Unit /
Iraq-Baghdad.
Methodology: A study was carried out in the City of Medicine / Oncology Unit / Baghdad,
during the period 1st June 2016 to 15
th March 2017. Forty samples of tissue and serum
were collected from patients who complaining from Breast cancer and infected with
Toxoplasmosis. Forty sera samples were taken from patients complaining from parasitic
infection only; without breast cancer as control group. Data is analyzed by using of
descriptive and inferential data analysis methods.
Results: The results show that there is an effe

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Publication Date
Sun Jun 06 2010
Journal Name
Baghdad Science Journal
Charge density distributions for odd-A of 2s-1d shell nuclei
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An analytical expression for the charge density distributions is derived based on the use of occupation numbers of the states and the single particle wave functions of the harmonic oscillator potential with size parameters chosen to reproduce the observed root mean square charge radii for all considered nuclei. The derived expression, which is applicable throughout the whole region of shell nuclei, has been employed in the calculations concerning the charge density distributions for odd- of shell nuclei, such as and nuclei. It is found that introducing an additional parameters, namely and which reflect the difference of the occupation numbers of the states from the prediction of the simple shell model leads to obtain a remarkabl

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Publication Date
Thu Mar 31 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Extraction of Phenol from Aqueous Solutions Using Bulk ionic Liquid Membranes
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Room temperature ionic liquids show potential as an alternative to conventional organic membrane solvents mainly due to their properties of low vapour pressure, low volatility and they are often stable. In the present work, the technical feasibilities of room temperature ionic liquids as bulk liquid membranes for phenol removal were investigated experimentally. In this research several hydrophobic ionic liquids were synthesized at laboratory. These ionic liquids include (1-butyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide[Bmim][NTf2], 1-Hexyl-3-methylimidazolium bis (trifluoromethylsulfonyl) imide[Hmim][NTf2], 1-octyl-3-methylimidazolium bis (trifluoromethylsulfonyl)imide[Omim][NTf2],1‐butyl

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Publication Date
Thu Jan 30 2020
Journal Name
Journal Of Engineering
The The Optimum Reservoir Performance of Nahr Umr/Ratawi Oil Field
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Reservoir study has been developed in order to get a full interesting of the Nahr Umr formation in Ratawi oil field. Oil in place has been calculated for Nahr Umr which was 2981.37 MM BBL. Several runs have been performed to get matching between measured and calculated of oil production data and well test pressure. In order to get the optimum performance of Nahr Umr many strategies have been proposed in this study where vertical and horizontal wells were involved in addition to different production rates. The reservoir was first assumed to be developed with vertical wells only using production rate of (80000–125000) STB/day. The reservoir is also proposed to produce using horizontal wells besides vertical wells with pr

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Publication Date
Thu Jan 11 2018
Journal Name
Al-khwarizmi Engineering Journal
Experimental Estimation of Critical Buckling Velocities for Conservative Pipes Conveying Fluid
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Conservative pipes conveying fluid such as pinned-pinned (p-p), clamped–pinned (c-p) pipes and clamped-clamped (c-c) lose their stability by buckling at certain critical fluid velocities. In order to experimentally evaluate these velocities, high flow-rate pumps that demand complicated fluid circuits must be used.

     This paper studies a new experimental approach based on estimating the critical velocities from the measurement of several fundamental natural frequencies .In this approach low flow-rate pumps and simple fluid circuit can be used.

Experiments were carried out on two pipe models at three different boundary conditions. The results showed that the present approach is more accurate for est

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Publication Date
Tue Mar 31 2015
Journal Name
Al-khwarizmi Engineering Journal
Characterization of Biochar Produced from IRAQI Palm Fronds by Thermal Pyrolysis
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Abstract

The present paper focuses in a particular on the study of the biochar production conditions by the thermal pyrolysis of biomass from local Iraqi palm fronds, in the absence of oxygen. The biochar product can be used as soil improvers. The effect of temperature on the extent of the thermal pyrolysis process was studied in the range from 523 to 773K with a residence time of 15 minutes and nitrogen gas flow rate of 0.1 l/min. The produced biochar was characterized as will as biomass and degradation products. The results showed that the rate of biochar production decreases with the increasing in temperature, also it was noted that the normalized biochar surface area and pore size increases with the increasin

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Publication Date
Sat Feb 28 2015
Journal Name
Al-khwarizmi Engineering Journal
Stabilizing Gap of Pole Electric Arc Furnace Using Smart Hydraulic System
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Abstract

Electric arc furnace applications in industry are related to position system of its pole, up and down of pole. The pole should be set the certain gap. These setting are needed to calibrate. It is done manually. In this research will proposed smart hydraulic to make this pole works as intelligent using proportional directional control valve. The output of this research will develop and improve the working of the electric arc furnace. This research requires study and design of the system to achieve the purpose and representation using Automation Studio software (AS), in addition to mathematically analyzed and where they were building a laboratory device similar to the design and conduct experiments to stud

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