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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
Wed Jan 15 2020
Journal Name
Emerging Trends In Mechatronics
Interactional Modeling and Optimized PD Impedance Control Design for Robust Safe Fingertip Grasping
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Publication Date
Mon May 01 2023
Journal Name
Journal Of Engineering
Design Comparison between the Gravity and Pressure Sand Filters for Water Treatment, Review
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Hygienic engineering has dedicated a lot of time and energy to studying water filtration because of how important it is to human health. Thorough familiarity with the filtration process is essential for the design engineer to keep up with and profit from advances in filtering technology and equipment as the properties of raw water continue to change. Because it removes sediment, chemicals, odors, and microbes, filtration is an integral part of the water purification process. The most popular technique for treating surface water for municipal water supply is considered fast sand filtration, which can be achieved using either gravity or pressure sand filters. Predicting the performance of units in water treatment plants is

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Publication Date
Mon May 01 2023
Journal Name
Journal Of Engineering
Design Comparison between the Gravity and Pressure Sand Filters for Water Treatment, Review
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Hygienic engineering has dedicated a lot of time and energy to studying water filtration because of how important it is to human health. Thorough familiarity with the filtration process is essential for the design engineer to keep up with and profit from advances in filtering technology and equipment as the properties of raw water continue to change. Because it removes sediment, chemicals, odors, and microbes, filtration is an integral part of the water purification process. The most popular technique for treating surface water for municipal water supply is considered fast sand filtration, which can be achieved using either gravity or pressure sand filters. Predicting the performance of units in water treatment plants is a basic pri

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Publication Date
Sun Jun 01 2025
Journal Name
Journal Of Physics: Conference Series
Classification of East Shatt al-Arab Using the Novel Scene Optimum Index Factor (SOIF) and Spectral Angle Mapper classifier
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Abstract<p>Accurate land use and land cover (LU/LC) classification is essential for various geospatial applications. This research applied a Spectral Angle Mapper (SAM) classifier on the Landsat 7 (ETM+ 2010) & 8 (OLI 2020) satellite scenes to identify the land cover materials of the Shatt al-Arab region which is located in the east of Basra province during ten years with an estimate of the spectral signature using ENVI 5.6 software of each cover with the proportion of its area to the area of the study region and produce maps of the classified region. The bands of these datasets were analyzed using the Optimum Index Factor (OIF) statistic. The highest OIF represents the best and most appropr</p> ... Show More
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Publication Date
Sun Feb 25 2024
Journal Name
Baghdad Science Journal
Simplified Novel Approach for Accurate Employee Churn Categorization using MCDM, De-Pareto Principle Approach, and Machine Learning
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Churning of employees from organizations is a serious problem. Turnover or churn of employees within an organization needs to be solved since it has negative impact on the organization. Manual detection of employee churn is quite difficult, so machine learning (ML) algorithms have been frequently used for employee churn detection as well as employee categorization according to turnover. Using Machine learning, only one study looks into the categorization of employees up to date.  A novel multi-criterion decision-making approach (MCDM) coupled with DE-PARETO principle has been proposed to categorize employees. This is referred to as SNEC scheme. An AHP-TOPSIS DE-PARETO PRINCIPLE model (AHPTOPDE) has been designed that uses 2-stage MCDM s

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Publication Date
Tue Sep 01 2015
Journal Name
Journal Of Engineering
Effect of Recirculation Ratio on the Uniformity Flow in a High Area Ratio of Outlets Pipe at Different Entrance flow rates
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The uniform flow distrbiution in the multi-outlets pipe highly depends on the several parameters act togather. Therefor, there is no general method to achieve this goal. The  goal of this study is to investigate the proposed approach that can provide significant relief of the maldistribution. The method is based on re-circulating portion of flow from the end of the header to reduce pressure at this region . The physical model consists of main manifold with uniform longitudinal section having diameter of 152.4 mm (6 in), five laterals with diameter of 76.2 mm (3 in), and spacing of 300 mm. At first, The experiment is carried out with conventional manifold, which is a closed-end. Then, small amount of water is allowed

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Publication Date
Sat Jul 01 2000
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
INTENSITY AND HISTOPATHOLOGICAL EFFECTS OF THE NEMATODE HARTERTIA GALLINARUM(THEILER, 1919) ON SEESEE PARTRIDGE, AMMOPERDIX GRISEOGULARIS ( BRANDT, 1843)COLLECTED FROM QA’ RA AREA, WEST OF IRAQ
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This work deals with the description of histopathological effects of the nematode Hartertia
gallinarurn Theiler. 1919 on the digestive system of the seesee partridge collected from Qa’ra
area in the western desert district of Iraq. along with some notes on intensity fluctuation of the
parasite according to the seasons. It is found that the major effects of the nematode are
necrosis and fibrosis of gizzard: granulomatous reaction. necrosis and mononuclear
infiltration of proventriculus: damage of mucosal lining of intestine and lymphocytic
infiltration of liver.

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Publication Date
Sat Jan 01 2022
Journal Name
Dental Hypotheses
Comparison of Microleakage of Composite and Glass Ionomer Restorations in Primary Molars Pretreated with Silver Diamine Fluoride at Two Time Intervals: An In Vitro study
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Publication Date
Thu Oct 01 2009
Journal Name
Jssdds
Topical 10% lactic acid solution in the treatment of pityriasis versicolor in comparison with topical 1% clotrimazol solution (single-blind, comparative and therapeutic study)
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KE Sharquie, AA Noaimi, AM Oweid, JSSDDS, 2009 - Cited by 2

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Publication Date
Wed Oct 17 2018
Journal Name
Iraqi Journal Of Laser
The Effect of using 940 nm Diode Laser in Comparison with Endoactivator on Radicular Dentin Permeability and Smear Layer Removal (An in Vitro Study)
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Abstract: The aim of this study is to assess the effectiveness of 940 nm diode laser in comparison to Endoactivator in elimination of smear layer in terms of radicular dentin permeability and ultra-structural changes of root canal walls by SEM evaluation. Twenty-eight single-rooted extracted lower premolars were instrumented up to size X4 (protaper Next, Dentsaply) and divided into two experimental groups according to the irrigation system, G1; activated by EndoActivator and G2; activated by Diode laser 940 nm, CW mode, 1.7 W. Afterward, the roots were made externally impermeable, filled with 2%methylene blue dye, divided horizontally into three segments representing the apical, middle, and coronal thirds then examined under stereo- micr

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