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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 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 Feb 10 2016
Journal Name
ألمؤتمر الدولي العلمي الخامس للاحصائيين العرب/ القاهرة
Proposition of Modified Genetic Algorithm to Estimate Additive Model by using Simulation
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Often phenomena suffer from disturbances in their data as well as the difficulty of formulation, especially with a lack of clarity in the response, or the large number of essential differences plaguing the experimental units that have been taking this data from them. Thus emerged the need to include an estimation method implicit rating of these experimental units using the method of discrimination or create blocks for each item of these experimental units in the hope of controlling their responses and make it more homogeneous. Because of the development in the field of computers and taking the principle of the integration of sciences it has been found that modern algorithms used in the field of Computer Science genetic algorithm or ant colo

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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Economics And Administrative Sciences
Using Kernel Density Estimator To Determine the Limits of Multivariate Control Charts.
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Quality control is an effective statistical tool in the field of controlling the productivity to monitor and confirm the manufactured products to the standard qualities and the certified criteria for some products and services and its main purpose is to cope with the production and industrial development in the business and competitive market. Quality control charts are used to monitor the qualitative properties of the production procedures in addition to detecting the abnormal deviations in the production procedure. The multivariate Kernel Density Estimator control charts method was used which is one of the nonparametric methods that doesn’t require any assumptions regarding the distribution o

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Publication Date
Thu Apr 27 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Measurement of Electromagnetic wave Emitted from Home Appliance by Milligauss meter
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   The appliance of milligauss meter was designed by Qusay Ismail to measure the induce of electromagnetic field for home appliance which are put at a distance from milligauss meter (15-30-60)cm .The results showed some appliance has recorded higher than normal acceptable level of electromagnetic radiation emissions and produced radiation of (350650)milligauss as for the rest of appliances has recorded values which are ranged between (1200)milligauss ,laptop was recorde radiation generally lower than from desktop and computer moniter (CRT).The radiation ,intensity decrease with increasing distance.

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
Spectrophotometric Determination of Chlorpromazine Hydrochloride Using 4-Nitroanilline by Oxidative Coupling Reaction
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A simple, rapid spectrophotometric method has been established for the determination of chlorpromazine hydrochloride (CPZ) in its pure form and in a tablet formulations. The  suggested  method  is  based  on  the  oxidative coupling  reaction  with4-nitroainlline using KIO3 in acidic solution to produce a violet colored product with maximum absorption at λ=526 nm.The  analytical data  obtained  throughout  this  study  could  be  summarid  as  follows:  1ml of 1M HCl (pH=2.2), 1 ml  of  4-nitroanilline (1x10-2M), and 1.5ml  of (1x10-2)KIO3 per 25 ml reaction medium. The order of a

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Publication Date
Tue Mar 25 2014
Journal Name
Sensors
Minimal Camera Networks for 3D Image Based Modeling of Cultural Heritage Objects
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Publication Date
Tue Jun 11 2002
Journal Name
Iraqi Journal Of Laser
Investigating the Effects of Carbon Dioxide Laser Fluence on Oral Soft Tissue
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This study investigates the surgical and thermal effects on oral soft tissues produced by CO2 laser emitting at 10.6 micrometers with three different fluences 490.79, 1226.99 and 1840.4 J/cm2. These effects are specifically; incision depth, incision width and the tissue damage width and depth. The results showed that increasing the fluence and /or the number of beam passes increase the average depths of ablation. Moreover, increasing the fluence and the number of beam passes increase the adjacent tissue damage in width and depth. Surgeons using CO2 laser should avoid multiple pulses of the laser beam over the same area, to avoid unintentional tissue damage.

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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
Tue Jan 01 2019
Journal Name
Indian Journal Of Public Health Research & Development
Antibacterial Activity of <i>Lactobacillus</i> spp. Against <i>Listeria monocytogenes</i>
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Publication Date
Wed Dec 31 2014
Journal Name
Al-khwarizmi Engineering Journal
Energy Saving of Heat Gain by Using Buried Pipe Inside a Roof
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Abstract

    This work deals with a numerical investigation to evaluate the utilization of a water pipe buried inside a roof to reduce the heat gain and minimize the transmission of heat energy inside the conditioning space in summer season.     The numerical results of this paper showed that the reduction in heat gain and energy saving could be occurred with specific values of parameters, like the number of pipes per square meter, the ratio of pipe diameter to the roof thickness, and the pipe inlet water temperature. Comparing with a normal roof (without pipes), the results indicated a significant reduction in energy heat gain which is about 37.8% when the number of pipes per m

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