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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
Thu May 18 2017
Journal Name
Semiconductor Science And Technology
Improving the optoelectronic properties of titanium-doped indium tin oxide thin films
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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 Nov 01 2021
Journal Name
Journal Of Ecological Engineering
Adsorption of Lead Ions from Aqueous Solutions onto Rice Husks, Continuous System
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Publication Date
Tue Jan 02 2018
Journal Name
Journal Of Educational And Psychological Researches
The effect of 5555 strategy on reading comprehension among 4th preparatory students
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The effect of 5555 strategy on reading comprehension among 4th preparatory students Assist. Prof. Dr. Hassan Khilbas Hammadi College of Education Ibn Rushd – The University of Baghdad Assistant Lecturer. Waleed Khaled Talib Directorate – General For Education Province Of AL - Anbar The purpose of study is to identify the effect of 5555 strategy on reading comprehension among 4th preparatory students. To do this, null hypothesis was postulated. The author hypothesize that there is no a statistically significant difference at (0.05) level between experimental group's scores who study reading comprehension subject following the 5555 strategy and control group's scores who study the same subject following the traditional method in readin

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Publication Date
Sat Jun 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
The nature of financial system Is it an necessity or A selection?
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   The Financial systems can be classified into two types. The first is the market–oriented, which is applied in United States and United Kingdom. While the second is bank-oriented as in Japan and Germany.

   This study tries to explain the reasons which make some countries adopt the first one instead of the second, and the contrary. So the study consists of three sections. The first deals with the concept of financial system and it are functions. The second displays the indicators which are used to classify the financial systems, while the third one is devoted to the factors that determine the type of financial system .These sections followed by some conclusions.

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Publication Date
Sat Jul 22 2023
Journal Name
Journal Of Engineering
Replacement of Line Loads acting on slabs to equivalent uniformly Distributed Loads
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This study aims to derive a general relation between line loads that acting on two-way slab system and the equivalent uniformly distributed loads. This relation will be so useful to structural designer that are used to working with a uniformly distributed load and enable them to use the traditional methods for analysis of two-way systems (e.g. Direct Design Method). Two types of slab systems, Slab System with Beams and Flat Slab Systems, have been considered in this study to include the effect of aspect ratio and type of slab on the proposed relation. Five aspect ratios, l2/l1 of 0.5, 0.75, 1.0, 1.5 and 2.0, have been considered for both types of two-way systems.
All necessary finite element analyses have been executed with SAFE Soft

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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
Sat Oct 29 2022
Journal Name
Current Trends In Geotechnical Engineering And Construction (pp.52-61)
Drinking Water Assessment Using Statistical Analyses of AL-Muthana Water Treatment Plant
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Publication Date
Sun Dec 01 2024
Journal Name
Chilean Journal Of Statistics
A method of multi-dimensional variable selection for additive partial linear models.
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In high-dimensional semiparametric regression, balancing accuracy and interpretability often requires combining dimension reduction with variable selection. This study intro- duces two novel methods for dimension reduction in additive partial linear models: (i) minimum average variance estimation (MAVE) combined with the adaptive least abso- lute shrinkage and selection operator (MAVE-ALASSO) and (ii) MAVE with smoothly clipped absolute deviation (MAVE-SCAD). These methods leverage the flexibility of MAVE for sufficient dimension reduction while incorporating adaptive penalties to en- sure sparse and interpretable models. The performance of both methods is evaluated through simulations using the mean squared error and variable selection cri

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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Ecological Engineering
Removal of Nitrate from Aqueous Solution by Bio-Calcium from Iraqi Eggshells
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