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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
Sun Jun 01 2014
Journal Name
Baghdad Science Journal
Determination of solar window for Baghdad city using pv system program
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Been using a pv system program to determine the solar window for Baghdad city . the solar window for any location can be determine by deviating left and right from the geographical south as well as deviation according to the amount of tilt angle with the horizon for fixed panel so that will not change the average of solar radiation incident over the whole year and this lead to help in the process of installation of fixed solar panel without any effect on annual output .the range of solar window for Baghdad city between two angles ( -8 - +8 ) degrees left to right of the geographical south and tilt angle that allowed for the horizon range between angles (21- 30) degrees so that the amount of solar radiation that falling on the solar pan

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Publication Date
Fri Jan 01 2021
Journal Name
Journal Of Engineering
Catalytic Cracking of Furfural Extract-40 over Ni/HY-Zeolite Catalyst
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Modifying of HY/Zeolite is by loading nickel for applying catalyst in thermal catalytic cracking of furfural extract-40 from the lubricating base oil unit. The study involved the characterizing of HY-zeolite and promoted catalyst with nickel by X-ray diffraction analysis, Scanning electron microscopy (SEM), BET (Brunauer, Emmett, and Teller), and infrared ray analyses FTIR. The catalytic thermal cracking tubular reactor with a fixed bed with two type catalysts; HY/zeolite and Ni HY/zeolite, individually at a temperature of 580oC with LHSV 5h-1 was investigated. The results indicated that increase the conversion of catalytic cracking of furfural extract-40 also increases the yield of useful petroleum

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Publication Date
Sun Mar 31 2019
Journal Name
Association Of Arab Universities Journal Of Engineering Sciences
Behavior of Plain Concrete Beam Analyzed Using Extended Finite Element Method
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In this study, plain concrete simply supported beams subjected to two points loading were analyzed for the flexure. The numerical model of the beam was constructed in the meso-scale representation of concrete as a two phasic material (aggregate, and mortar). The fracture process of the concrete beams under loading was investigated in the laboratory as well as by the numerical models. The Extended Finite Element Method (XFEM) was employed for the treatment of the discontinuities that appeared during the fracture process in concrete. Finite element method with the feature standard/explicitlywas utilized for the numerical analysis. Aggregate particles were assumedof elliptic shape. Other properties such as grading and sizes of the aggr

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Crossref
Publication Date
Fri Nov 13 2020
Journal Name
Mechanics Of Advanced Materials And Structures
Enhancing the strength of reinforced concrete columns using steel embedded tubes
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This paper demonstrates an experimental and numerical study on the behavior of reinforced concrete (RC) columns with longitudinal steel embedded tubes positioned at the center of the column cross-section. A total of 12 pin-ended square sectional columns of 150 × 150 mm having a total height of 1400 mm were investigated. The considered variables were the steel tube diameters of 29, 58, and 76 mm and the load eccentricity (0, 50, and 150) mm. Accordingly, these columns were divided into three groups (four columns in each group) depending on the load eccentricity (e) to column depth (h) ratio (e/h = 0, 1/3, and 1). For each group, one column was solid (reference), and the other three columns contained steel tubes with hollow rat

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Publication Date
Wed Nov 02 2011
Journal Name
Journal Of Engineering
Implementation of Gypseous Soil-asphalt Stabilization Technique for Base Course Construction
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The aim of this research work is to study the effect of stabilizing gypseous soil, which covers vast areas in the middle, west and south parts of Iraq, using liquid asphalt on its strength properties to be used as a base course layer replacing the traditional materials of coarse aggregate and broken stones which are scarce at economical prices and hauling distances. Gypseous soil brought from Al-Ramadi City, west of Iraq, with gypsum content of 66.65%, medium curing cutback asphalt (MC-30), and hydrated lime are used in this study. The conducted tests on untreated and treated gypseous soil with different percentages of medium curing cutback asphalt (MC-30), water, and lime were: unconfined compression strength, and one dimensional confine

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Publication Date
Mon Feb 02 2015
Journal Name
Al-khwarizmi Engineering Journal
Stabilizing Gap of Pole Electric Arc Furnace Using Smart Hydraulic System
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Publication Date
Sun Aug 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
The impact of service promotion on achieving leadership for business organizations
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The research problem lies in the fundamental questions that revolve around the role of each of the tools of promotion, namely advertising, personal sale, public relations, sales promotion, and direct marketing in achieving leadership for business organizations. Research to know the role of promoting the service in the researched company and whether the promotion of the service is qualified to lead the researched company to leadership, and for this purpose formulated research hypotheses of three hypotheses, the first hypothesis says that there is a significant impact relationship between promotion and entrepreneurship. The second hypothesis aimed to determine the role played by promotion in the researched company to achieve unique

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Crossref
Publication Date
Fri Mar 31 2017
Journal Name
Journal Of Engineering
Aerodynamic Characteristics of a Rectangular Wing Using Non-LinearVortex Ring Method
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The aerodynamic characteristics of general three-dimensional rectangular wings are considered using non-linear interaction between two-dimensional viscous-inviscid panel method and vortex ring method. The potential flow of a two-dimensional airfoil by the pioneering Hess & Smith method was used with viscous laminar, transition and turbulent boundary layer to solve flow about complex configuration of airfoils including stalling effect. Viterna method was used to extend the aerodynamic characteristics of the specified airfoil to high angles of attacks. A modified vortex ring method was used to find the circulation values along span wise direction of the wing and then interacted with sectional circulation obtained by Kutta-Joukowsky the

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Publication Date
Thu Dec 01 2016
Journal Name
Journal Of Engineering
Evaluating the Recharge of Ground Water within Al-Wand River Basin
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The estimation of recharge to ground water is the important basics to improve the use of ground water with other available resources, and to save ground water resource from depletion, especially when using large quantity of ground water during a long time such as for agricultural purposes. Al-Wand River Basin in Iraq suffers from water shortage of its requirement of Blajo–Al-Wand Project, and to cover this shortage, the ground water plays a good role to overcome this problem. In this study, three methods were used to estimate the recharge and ground water storage for Al-Wand Basin, these methods are: Water Table Fluctuation (WTF), Water Balance of Climatic for Basin, and Water Table Balance for Basin. The results showe

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Publication Date
Sat Feb 09 2019
Journal Name
Iraqi Journal Of Laser
Reconstruction of 3D Shape for an Object using Laser Scanning Triangulation
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This paper presents a method of designing and constructing a system capable of acquiring
the third dimension and reconstructs a 3D shape for an object from multi images of that object using
the principle of active optical triangulation. The system consists of an illumination source, a photo
detector, a movement mechanism and a PC, which is working as a controlling unit for the hard ware
components and as an image processing unit for the object multi view raw images which must be
processed to extract the third dimension. The result showed that the optical triangulation method
provides a rapid mean for obtaining accurate and quantitative distance measurements. The final
result's analysis refers to the necessity of usin

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