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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 Mar 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
On the design of the annexation experience between splintered and dissociated sectors
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The idea of the design of combination Between split – plot and split block means that an experiment conducted with a design

formed by combination Between split – plot and split block, and it presents a precise manner to analytic who aimed to make appropriate statistical analysis for the experiment because such design contains four random errors , it make a high precision rather than another designs. The plan and the theoretical analysis were presented with application   to show its idia and the ability to use it in many fields  especially in agricultural experiments field .

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Publication Date
Sun Jan 01 2023
Journal Name
E3s Web Of Conferences
Comparing the Design Alternatives Using Building Information Model (BIM) and Constructability in Iraqi Construction Projects
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The Iraqi construction industry suffers from many issues that lead to many design errors, clashes, delays and cost overruns. Therefore, applying constructability will prevent these issues from happening, as it has proven its positive effect in different projects around the world. The goal of this paper is to use building information modelling (BIM) to assess the constructability, provide the opportunities for the project stakeholders to choose the best constructable design alternative and find the affection of applying constructability on project cost. The practical side of this research consists of two parts: in the first part, 37 factors are collected from the literature review as factors that effect on constructability. After tha

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Publication Date
Mon Jun 15 2020
Journal Name
Al-academy
Biophysics and its scientific data in industrial product design: جاسم خزعل العقيلي -علاء نجم عبود
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  The current research discussed biophysics data as a theoretical and applied knowledge base linking industrial design with the natural sciences at the level of applied strategies through which we can enrich the knowledge base of industrial design. The research focused on two main aspects of the scientific references for biophysics, namely: electromagnetism, and biomechanics. According to the performance and functional applications in designing the functions of industrial products at the electromagnetic level, it was found that remote sensing applications: such as fire sensors that were adopted from the insect (Black Beetle) and that their metaphors enable them to hear fire, and collision sensors, which were adopted from the insect

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Modified Grid Clustering Technique to Predict Heat Transfer Coefficient in a Duct of Arbitrary Cross Section Area
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A simple straightforward mathematical method has been developed to cluster grid nodes on a boundary segment of an arbitrary geometry that can be fitted by a relevant polynomial. The method of solution is accomplished in two steps. At the first step, the length of the boundary segment is evaluated by using the mean value theorem, then grids are clustered as desired, using relevant linear clustering functions. At the second step, as the coordinates cell nodes have been computed and the incremental distance between each two nodes has been evaluated, the original coordinate of each node is then computed utilizing the same fitted polynomial with the mean value theorem but reversibly.

The method is utilized to predict

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Publication Date
Thu Aug 01 2024
Journal Name
Water Practice & Technology
Artificial neural network and response surface methodology for modeling oil content in produced water from an Iraqi oil field
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ABSTRACT<p>The majority of the environmental outputs from gas refineries are oily wastewater. This research reveals a novel combination of response surface methodology and artificial neural network to optimize and model oil content concentration in the oily wastewater. Response surface methodology based on central composite design shows a highly significant linear model with P value &lt;0.0001 and determination coefficient R2 equal to 0.747, R adjusted was 0.706, and R predicted 0.643. In addition from analysis of variance flow highly effective parameters from other and optimization results verification revealed minimum oily content with 8.5 ± 0.7 ppm when initial oil content 991 ppm, tempe</p> ... Show More
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Publication Date
Sun Oct 15 2023
Journal Name
Bionatura
Surface assessment of CNC laser treated commercially pure Titanium and Ti 13 Zr 13 Nb alloy
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This study aimed to evaluate the surface changes of commercial pure Titanium disks (CP Ti) and the Ti 13Nb 13 Zr (Alloy) with a zigzag pattern of laser surface treatment. In vitro, experimental study of CNC Laser treatment on the CP Ti and Alloy disks. Texturing the surfaces of CP Ti and Alloy disks via CNC laser, the sample disks were analyzed using surface roughness, wettability and FESEM. The FESEM revealed a proper increase in the surface texturing and roughness on macro and micro measures without crack formation or dramatic change of the core substance of the CP Ti and Alloy disks. The CNC laser is an effective and suitable method for surface texturing CP Ti and Alloy for dental implantology. Keywords: Commercial pure Titanium;

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Publication Date
Fri Feb 27 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluation of nano surface modification on CPTi dental implant using chemical method: mechanical and histological evaluation
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Background The application of nanotechnology to biomedical surfaces is explained by the ability of cells to interact with nanometric features. The aim of this study was to consider the role of nanoscale topographic modification of CPTi dental implant using chemical etching method for the purpose of improving osseointegration. Materials and methods: Commercial pure titanium rod was machined into 20 dental implants. Each implant was machined in diameter about 3mm, length of 8mm (5mm was threaded part and 3mm was flat part). Implants were prepared and divided into 2 groups according to the types of surface modification method used: 1st group (10 implant) remained without nano surface modification (control), 2nd group include (10 implant) etche

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Publication Date
Fri Sep 15 2017
Journal Name
Journal Of Baghdad College Of Dentistry
Evaluate the effect of surface treatments on shear bond strength between lithium disilicate ceramic and dentin.
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Purpose: To evaluate the effect of different surface treatments on shear bond strength between dentin and IPS e.max lithium disilicate glass-ceramic. Materials and Methods: Eighteen extracted third molars were embeded in epoxy resin. The tooth was sectioned vertically in mesiodistal direction using a low speed hard tissue microtome. The buccal and lingual surfaces of each section were ground flat using 600 grit Silicone carbide paper. Eighteen ceramic discs consisted of lithium disilicate glass-ceramic were prepared with a diameter of 4.7mm and height of 2.2mm. The discs were divided in two groups (n=10): (1) IPS e.max treated with hydrofluoric acid and Monobond Plus (MBP) and (2) IPS e.max treated with Monobond Etch &Prime (MBEP). The toot

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Publication Date
Fri Feb 27 2026
Journal Name
Al-nahrain Journal For Engineering Sciences
The Effect of Magnetic Abrasive Finishing on the Flat Surface for Ferromagnetic and non-Ferromagnetic materials
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Magnetic Abrasive Finishing (MAF) is an advanced finishing method, which improves the quality of surfaces and performance of the products. The finishing technology for flat surfaces by MAF method is very economical in manufacturing fields an electromagnetic inductor was designed and manufactured for flat surface finishing formed in vertical milling machine. Magnetic abrasive powder was also produced under controlled condition. There are various parameters, such as the coil current, working gap, the volume of powder portion and feed rate, that are known to have a large impact on surface quality. This paper describes how Taguchi design of experiments is applied to find out important parameters influencing the surface quality generated during

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Publication Date
Fri Dec 23 2022
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Anti-obesity effect of simvastatin and omega-3 and its combination on obese model male Wistar rats: Effect of simvastatin, omega-3 and their combination on UCP1
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      Strategies to reduce obesity have become main priority for many health institution and health staff around the world, as the prevalence of obesity has risen and exacerbated in most of the world mainly because of the modern life style which tend to be more sedentary with an increase eating unhealthy fast western food. Many years ago, the lipid-lowering drug simvastatin; and omega-3 were considered as a traditional lipid-lowering drug that have been well-documented to possess anti-inflammatory, cardioprotective and triglyceride-lowering properties; and their co-administration may demonstrate a complementary effect in lowering patients' triglycerides and total cholesterol to treat atherosclero

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