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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 21 2021
Journal Name
Journal Of Engineering Mathematics
Fluid inflow from a source on the base of a channel
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Publication Date
Thu Oct 15 2015
Journal Name
Journal Of Physical Vapor Deposition Science And Technology (jpvdst)
Physical Properties of Nanostructured Silicon Dioxide Prepared by Pulsed-Laser Deposition
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Publication Date
Wed Mar 23 2022
Journal Name
Modern Sport
Using Artificial intelligence to evaluate skill performance of some karate skills
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Human beings are starting to benefit from the technology revolution that witness in our time. Where most researchers are trying to apply modern sciences in different areas of life to catch up on the benefits of these technologies. The field of artificial intelligence is one of the sciences that simulate the human mind, and its applications have invaded human life. The sports field is one of the areas that artificial intelligence has been introduced. In this paper, artificial intelligence technology Fast-DTW (Fast-Dynamic Time Warping) algorithm was used to assess the skill performance of some karate skills. The results were shown that the percentage of improvement in the skill performance of Mai Geri is 100%.

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Publication Date
Mon Jan 03 2022
Journal Name
International Education And Culture Studies
A Future Vision of Mathematics Teacher Preparation Program at the Universities
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Publication Date
Sat Sep 30 2017
Journal Name
Al-khwarizmi Engineering Journal
Thermal Conductivity Enhancement of Iraqi Origin Paraffin Wax by Nano-Alumina
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Abstract

 

Paraffin wax is utilized for the heat storage applications taking advantage from the high stored latent heat during the phase change (from solid to fluid) period. What isn't right with this procedure is that the wax has a little heat transfer rate because of its low thermal conductivity. The thermal conductivity improvement of the paraffin wax has been examined utilizing nano-material with high thermal conductivity. In the recent study, (Al2O3) nanoparticles with weights of 1, 2, and 3% of the paraffin wax were added to the paraffin wax. The Iraqi paraffin wax accessible at the local markets was utilized as a phase change material (PCM).

Many properties of the

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Publication Date
Sun Sep 07 2014
Journal Name
Baghdad Science Journal
Exponential Function of a bounded Linear Operator on a Hilbert Space.
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In this paper, we introduce an exponential of an operator defined on a Hilbert space H, and we study its properties and find some of properties of T inherited to exponential operator, so we study the spectrum of exponential operator e^T according to the operator T.

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Publication Date
Thu Sep 01 2022
Journal Name
Physical Chemistry Research
Dielectric Properties of Ultra-Low Dielectric Constant PVA-Pentaerythritol/MnO2 Nanocomposite
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this work, a simple method was used to prepare the MnO2 nanoparticles. These nanoparticles then were characterized by several techniques, such as X-ray diffraction, Fourier transform infrared spectroscopy, scanning electron microscopy (SEM) and atomic force microscope (AFM). The results showed that the diffraction peak of MnO2 nanoparticles was similar to that of standard data. The images of AFM and SEM indicated that the MnO2 nanorods were growing from the MnO2 nano spherical shape. PVA-pentaerythritol/MnO2 nanocomposite films were fabricated by evaporating casting method. The dielectric constant and loss tangent of P-Ery/MnO2 films were measured between 10 kHz and 1 MHz using LCR. As the content of MnO2 increased, the dielectric constant

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Publication Date
Thu Feb 01 2024
Journal Name
Journal Of Engineering
Improving the Bearing Capacity of Clay Soil Using Plastic Bottle Waste
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With the increase in industry and industrial products, quantities of waste have increased worldwide, especially plastic waste, as plastic pollution is considered one of the wastes of the modern era that threatens the environment and living organisms. On this basis, a solution must be found to use this waste and recycle it safely so that it does not threaten the environment. Therefore, this research used plastic waste as an improvement material for clay soil. In this research, two types of tests were conducted, the first of which was a laboratory test, where the undrained shear strength (cohesion), compression index (Cc), and swelling index (Cr) of the improved and unimproved soils were calculated (plastic was added in pr

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Publication Date
Fri Jan 01 2021
Journal Name
دراسات قانونية
The Legal Nature of the Build-Operate- transfer-Ownership Contract (B.O.T.)
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The legal nature of the Build-Operate-Transfer-Ownership Contract (B.O.T) The Build, Operate, and Transfer of Ownership Contract (BOT) has emerged as the most successful and safest method for involving the private sector in public sector services. The major infrastructure projects that are built through the BOT contract are no longer financed by the state and its budget, but the private sector has played a major role in financing These projects, especially developing countries that need to establish infrastructure or modernize their existing infrastructure, especially in the areas of transport, communications, services, electricity, water ..... and other public utilities.

Publication Date
Tue May 30 2006
Journal Name
Baghdad University
Unpublished Cuneiform Texts From The Reign Of The King Ammi Şaduqa
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The cuneiform texts considered one of the most important resources which play an important role help us to know how was the economic , politic and religious manner and every thing have relation of the history of Mesopotamia which contain many of information that enrich our knowldgement every side of Mesopotamia civilization since using writing as away to register the science and human knowldgement . The city of Sippar (Abu –Habba ) was one of most important city of ancient Mesopotamia which mentioned as one of first five Mesopotamian cities found before floating and it exposed through excavating rich one of them tablet which some of it dated to old Babylon period . The king Ammi-Saduqa has a big share of tablet we study number of thi

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