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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 Jan 01 2023
Journal Name
Journal Of Ecological Engineering
Chromium Ions Removal by Capacitive Deionization Process – Optimization of the Operating Parameters with Response Surface Methodology
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An innovative desalination method called electrosorption or capacitive deionization (CDI) has significant benefits for wastewater treatment. This process is performed by using a carbon fiber electrode as a working electrode to remove hexavalent chromium ions from an aqueous solution. The pH, NaCl concentration, and cell voltage were optimized using the Box-Behnken experimental design (BDD) in response surface methodology (RSM) to study the effects and interactions of selected variables. To attain the relationship between the process variables and chromium removal, the experimental data were subjected to an analysis of variance and fitted with a quadratic model. The optimum conditions to remove Cr(VI) ions were: pH of 2, a cell voltage of 4.

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Publication Date
Wed Jun 14 2023
Journal Name
Al-academy
Luxury in jewelry design
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The current research dealt with the presence of ornaments and jewelry since ancient times، which express the social، religious or emotional status of the person who adorns them، in addition to being distinguished by a distinct aesthetic and luxury، that is، in a sense closely related to the social and economic status of people، and we note that jewelry is considered a symbol of luxury and luxury، and hence The need to study luxury appeared in the design of ornaments and jewelry because it refers to the adornment elements that are made of metals and precious stones، which actually indicate signs of status or position that distinguish social classes from each other. The problem was identified by the following question: Determine th

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Publication Date
Mon Mar 25 2019
Journal Name
Al-academy
Digital Image Visual Communication in Internal Virtual Spaces between the Graphic Design and the Internal Design: وسام حسن هاشم - رغد منذر احمد
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The digital revolution had greatly affected the methods through which we communicate, starting from the basic concepts of the internet technology and the web content in addition to the important issues that concern the culture of the digital media, the internet governance and the variation in the digital age in general and the graphic and internal design in particular.
This research addresses an important topic that goes along with the scientific development in the field of the digital design, especially in the internal and graphic designs. This study consists of two sections: the first includes the problem of the study and the need for it. Starting from the problem of the research, there is no clear perception of the formal characte

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Publication Date
Tue Sep 11 2018
Journal Name
Iraqi Journal Of Physics
Measurements of radon gas concentration in surface soil in Baghdad city
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In the present work, radon gas concentrations in different surface soil samples in Baghdad governorate were measured using RAD-7 detector. The results have been shown that, the Radon gas concentrations ranged between (41.67±1.78Bq/m3), to (185.67±4.22Bq/m3), a map showing the distribution of the concentration of radon in selected areas was defined to identify areas with high pollution level. The reason for the high concentration of radon is that these surface soil samples are taken from agricultural areas. It is also known that fertilizers contain uranium levels as well as areas bombed in wars in the country. It is worth noting that all radon concentrations in Baghdad governorate are below the recommended minimum of 200-300Bq/m3) (Inte

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Engineering
Semi-Analytical Prediction of Flank Tool Wear in Orthogonal Cutting of Aluminum
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This study aims to model the flank wear prediction equation in metal cutting, depending on the workpiece material properties and almost cutting conditions. A new method of energy transferred solution between the cutting tool and workpiece was introduced through the flow stress of chip formation by using the Johnson-Cook model. To investigate this model, an orthogonal cutting test coupled with finite element analysis was carried out to solve this model and finding a wear coefficient of cutting 6061-T6 aluminum and the given carbide tool.

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Publication Date
Fri Sep 30 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Geological Model of Khasib Reservoir- Central Area/East Baghdad Field
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The Geological modeling has been constructed by using Petrel E&P software to incorporate data, for improved Three-dimensional models of porosity model, water saturation, permeability estimated from core data, well log interpretation, and fault analysis modeling.

Three-dimensional geological models attributed with physical properties constructed from primary geological data. The reservoir contains a huge hydrocarbon accumulation, a unique geological model characterization with faults, high heterogeneity, and a very complex field in nature.

The results of this study show that the Three-dimensional geological model of Khasib reservoir, to build the reservoir model starting with evaluation of reservoir to interpretation o

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Publication Date
Sun Dec 30 2018
Journal Name
Baghdad Science Journal
Geomorphological Mapping of Razzaza–Habbaria Area using Remote Sensing Techniques
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Landforms on the earth surface are so expensive to map or monitor. Remote Sensing observations from space platforms provide a synoptic view of terrain on images. Satellite multispectral data have an advantage in that the image data in various bands can be subjected to digital enhancement techniques for highlighting contrasts in objects for improving image interpretability. Geomorphological mapping involves the partitioning of the terrain into conceptual spatial entities based upon criteria. This paper illustrates how geomorphometry and mapping approaches can be used to produce geomorphological information related to the land surface, landforms and geomorphic systems. Remote Sensing application at Razzaza–Habbaria area southwest of Razz

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Publication Date
Fri Aug 28 2020
Journal Name
2 Nd Al-noor International Conference For Science And Technology
Removal of Sulfur Compounds in Iraqi Kerosene Using 1-Ethyl -3- Methyllimidazolium Acetate
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In the present study, 1-ethyl -3-methyllimidazolium acetate ionic liquid is introduced for extractive desulfurization of Iraqi kerosene (1622ppm) and compared with 1-ethyl -3- methyllimidazolium tetrafloroborate. The effect of ionic liquid/ fuel ratio (1/9, 1/4, 1/2), temperature (25, 30,40oC), stirring speed (300,450rpm) and time (10, 30, 90, 180, 360 min) were studied. Sulfur compound analysis was performed using X-Ray fluorescence. The ionic liquid with acetate anion (OAc) showed better performance than tetrafloborate (BF4). The maximum extraction efficiency was 32% achieved at 1/2 IL/Fuel and 40oC after 90min. The oxidation step using hydrogen peroxide (8ml/200ml), catalyzed by acetic acid (2ml) and followed by ionic liquid extraction h

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Publication Date
Tue Jan 01 2019
Journal Name
Chemical Industry And Chemical Engineering Quarterly
Optimization of dye adsorption process for Albizia lebbeck pods as a biomass using central composite rotatable design model
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Albizia lebbeck biomass was used as an adsorbent material in the present study to remove methyl red dye from an aqueous solution. A central composite rotatable design model was used to predict the dye removal efficiency. The optimization was accomplished under a temperature and mixing control system (37?C) with different particle size of 300 and 600 ?m. Highest adsorption efficiencies were obtained at lower dye concentrations and lower weight of adsorbent. The adsorption time, more than 48 h, was found to have a negative effect on the removal efficiency due to secondary metabolites compounds. However, the adsorption time was found to have a positive effect at high dye concentrations and high adsorbent weight. The colour removal effi

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Publication Date
Tue Jan 01 2019
Journal Name
Chemical Industry And Chemical Engineering Quarterly
Optimization of dye adsorption process for Albizia lebbeck pods as a biomass using central composite rotatable design model
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Albizia lebbeck biomass was used as an adsorbent material in the present study to remove methyl red dye from an aqueous solution. A central composite rotatable design model was used to predict the dye removal efficiency. The optimization was accomplished under a temperature and mixing control system (37?C) with different particle size of 300 and 600 ?m. Highest adsorption efficiencies were obtained at lower dye concentrations and lower weight of adsorbent. The adsorption time, more than 48 h, was found to have a negative effect on the removal efficiency due to secondary metabolites compounds. However, the adsorption time was found to have a positive effect at high dye concentrations and high adsorbent weight. The colour removal effi

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Scopus (13)
Crossref (11)
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