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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
Mon Jun 19 2023
Journal Name
Journal Of Engineering
Soil-Structure Interaction of Retaining Walls under Earthquake Loads
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The study is devoted to both static and earthquake response analysis of retaining structures acted upon by lateral earth pressure. Two main approaches were implemented in the analysis, namely, the Mononobe-Okabe analytical method and the numerical Finite element procedure as provided in the ready software ABAQUS with explicit dynamic method. A basic case study considered in the present work is the bridge approach retaining walls as a part of AL-Jadiriya bridge intersection to obtain the effects of the backfill and the ground water on the retaining wall response including displacement of the retaining structure in addition to the behavior of the fill material. Parametric studies were carried out to evaluate the effects of several factors

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Publication Date
Fri Jul 23 2021
Journal Name
International Journal Of Nonlinear Analysis And Applications
On the dynamical behavior of an eco-epidemiological model
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The aim of this article is to study the dynamical behavior of an eco-epidemiological model. A prey-predator model comprising infectious disease in prey species and stage structure in predator species is suggested and studied. Presumed that the prey species growing logistically in the absence of predator and the ferocity process happened by Lotka-Volterra functional response. The existence, uniqueness, and boundedness of the solution of the model are investigated. The stability constraints of all equilibrium points are determined. The constraints of persistence of the model are established. The local bifurcation near every equilibrium point is analyzed. The global dynamics of the model are investigated numerically and confronted with the obt

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Publication Date
Wed Sep 30 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Removal of Tetracycline from Wastewater Using Circulating Fluidized Bed
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   In this study, the circulating fluidized bed was used to remove the Tetracycline from wastewater utilizing a pistachio shell coated with ZnO nanoparticles. Several parameters including, Tetracycline solution flowrate, initial static bed height, Tetracycline initial concentration and airflow rate were systematically examined to show their effect on the breakthrough curve and the required time to reach the adsorption capacity and thus draw the fully saturated curve of the adsorbent. Results showed that using ZnO nanoparticles will increase the adsorbent surface area and pores and as a result the adsorption increased, also the required time for adsorbent saturation increased and thus the removal efficiency may be achieved at mi

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Publication Date
Mon Dec 02 2019
Journal Name
Journal Of Mechanics
Fabrics-Shear Strength Links of Silicon-Based Granular Assemblies
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ABSTRACT<p>Silicon (Si)-based materials are sought in different engineering applications including Civil, Mechanical, Chemical, Materials, Energy and Minerals engineering. Silicon and Silicon dioxide are processed extensively in the industries in granular form, for example to develop durable concrete, shock and fracture resistant materials, biological, optical, mechanical and electronic devices which offer significant advantages over existing technologies. Here we focus on the constitutive behaviour of Si-based granular materials under mechanical shearing. In the recent times, it is widely recognised in the literature that the microscopic origin of shear strength in granular assemblies are associated with their</p> ... Show More
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Publication Date
Thu Sep 15 2022
Journal Name
Journal Of Mechanical Engineering
Thermal Buckling of Laminated Plates using Modified Mantari Function
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Critical buckling temperature of laminated plate under thermal load varied linearly along the thickness, is developed using a higher-order shape function which depends on a parameter ‘‘m’’, which is improved to obtain results for thin and thick plates. Laminated plates’ equations of motion are obtained using virtual work principle and solved for simply supported boundary conditions. Angle and cross laminates thermal buckled mode shapes with different E1/E2 proportion, number of plies, (α2/α1) proportion, aspect ratios, are investigated. It is observed that this shape function gives thermal buckling for thin and thick plates but with m = 0.05 that agree well with other theories and linear distribution of temperature giv

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Publication Date
Mon Apr 04 2022
Journal Name
Journal Of Educational And Psychological Researches
Constructing a Scale of Emotional Adjustment among Kindergarten Children
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The aim of the current research is to construct a scale of emotional adjustment for kindergarten children and to set a standard for its evaluation. To achieve this, a scale consisting of (19) items was prepared. The mother of the child answered by adopting the method of self-report, which is expressed in the form of reporting terms, as each item represents a situation in the child's life and each situation has three alternatives to answer that represent various responses to the mentioned situation. One of the alternatives represents the emotionally adaptive response, which is given a degree (3), the second response expresses the emotional adjustment partly that took the degree of (2), and the third response expresses the weakness of emot

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Publication Date
Thu Feb 11 2021
Journal Name
Journal Of Legal Sciences
The Consequences of Discovering Pharmaceutical Products for the Researcher
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The process of discovering pharmaceuticals is of great importance in our contemporary life, in a way that without life becomes almost impossible, as this process is the first building block in the field of pharmaceutical industries to search for new methods and means of treatment and treatment. But in fact, the fact that talking about this process is not that simple and easy, because this process is complicated and difficult in a way that makes it take a time range that in some cases reaches what is permissible ten years to reach a chemical formula that can be used later in the manufacturing process Pharmacokinetics, and during this long period of time, this process will have a set of effects, some of which are specific to the researcher di

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Publication Date
Mon May 01 2023
Journal Name
Journal Of Engineering
Evaluation the Western Canal of Al- Ishaqi Irrigation Project
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The water scarcity that Iraq suffers from and the low irrigation efficiency in irrigation projects, therefore, it was necessary to evaluate the performance of the irrigation system of the western canal for the Ishaqi irrigation project in Salah al-Din Governorate to determine the water management strategies that can be used to improve the irrigation efficiency in the project. The performance of the field irrigation system was evaluated on two fields of different crops and irrigation methods according to the agricultural reality of the study area in the Western canal for the Al-Ishaqi Irrigation Project in Salah Al-Din Governorate. The fieldwork included measurements of the moisture content before and after irrigation, fi

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Publication Date
Fri May 01 2015
Journal Name
Journal Of Engineering
Strength Improvement of Clay Soil by Using Stone Powder
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Soil stabilization with stone powder is a good solution for the construction of subgrade for road way and railway lines, especially under the platforms and mostly in transition zones between embankments and rigid structures, where the mechanical properties of supporting soils are very influential. Stone powder often has a unique composition which justifies the need for research to study the feasibility of using this stone powder type for ground improvement applications. This paper presents results from a comprehensive laboratory study carried out to investigate the feasibility of using stone powder for improvement of engineering properties of clays.

The stone powder contains bassanite (CaSO4. ½ H

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Publication Date
Mon Jun 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Effect of Adding Sand on Clayey Soil Shear Strength
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Abstract<p>The effect of adding sand on clayey soil shear strength is investigated in this study. Five different percentage of clay-sand mixtures are used; 100% clay with 0% sand termed 100C, 60% clay with 40% sand termed 60C-40S, 30% clay with 70% sand termed 30C-70S, 15% clay with 85% sand termed 15C-85S, and as well as 100% sand termed 100S. The used clay was obtained from Baghdad city in Iraq and classified as CH soil, while the used sand was taken from Al-Khider area from Iraq and classified as SW soil. The initial dry unit weight for all mixtures is 16 kN/m<sup>3</sup>. The results show that the variations of the soil shear strength properties with soil components content changes</p> ... Show More
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