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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 Dec 30 2010
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
E'XCESS VOLUMES OF HEAVY OIL- STOCKS MIXTURES+ (KEROSENE OR XYLENE) AT 3O3 K
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Binary mixtures of three heavy oil-stocks had been subjected to density measurments. The data had been aquired on the volumetric behaviour of these systems. The heavy oil-stocks used were of good varity, namely 40 stock , 60 stock, and 150 stock, 40 stock is the lightest one with the API gravity 33.7 while 60 stock is middle type and 150 stock is heavy one, with API gravity 27.7 and 23.8 respectively. Stocks with Kerosene or Xylene for non-ideal mixtures for which excess volume can be positive or  negative. Mixture of heavy-oil stocks with paraffinic spike (Kerosene) show negative excess volume. While, aromatic rings results a lower positive excess volume, as shown in Xylene when blending with 40 stock and 60 stock but a negati

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Publication Date
Fri Jan 01 2016
Journal Name
Journal Of Engineering
Application of SWAT Model for Sediment Loads from Valleys Transmitted to Haditha Reservoir
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This study included the extraction properties of spatial and morphological basins studied using the Soil and Water Assessment Tool (SWAT) model linked to (GIS) to find the amount of sediment and rates of flow that flows into the Haditha reservoir . The aim of this study is determine the amount of sediment coming from the valleys and flowing into the Haditha Dam reservoir for 25 years ago for the period (1985-2010) and its impact on design lifetime of the Haditha Dam reservoir and to determine the best ways to reduce the sediment transport. The result indicated that total amount of sediment coming from all valleys about (2.56 * 106 ton). The maximum annual total sediment load was about (488.22 * 103 ton) in year 1988

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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Engineering
Removal of Cadmium from Simulated Wastewaters Using a Fixed Bed Bio-electrochemical Reactor
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In this research, the removal of cadmium (Cd) from simulated wastewater was investigated by using a fixed bed bio-electrochemical reactor. The effects of the main controlling factors on the performance of the removal process such as applied cell voltage, initial Cd concentration, pH of the catholyte, and the mesh number of the cathode were investigated. The results showed that the applied cell voltage had the main impact on the removal efficiency of cadmium where increasing the applied voltage led to higher removal efficiency. Meanwhile increasing the applied voltage was found to be given lower current efficiency and higher energy consumption.  No significant effect of initial Cd concentration on the removal efficiency of cadmium b

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Publication Date
Thu Jan 01 2015
Journal Name
Journal Of Engineering
Reinforcement of Asphalt Concrete by Polyester Fibers to Improve Flexural Bending Fatigue Resistance
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Reinforcing asphalt concrete with polyester fibers considered as an active remedy to alleviate the harmful impact of fatigue deterioration. This study covers the investigation of utilizing two shapes of fibers size, 6.35 mm by 3.00 mm and 12.70 mm by 3.00 mm with mutual concentrations equal to 0.25 %, 0.50 % and 0.75 % by weight of mixture. Composition of asphalt mixture consists of different optimum (40-50) asphalt cement content, 12.50 mm nominal aggregate maximum size with limestone dust as a filler. Following the traditional asphalt cement and aggregate tests, three essential test were carried out on mixtures, namely: Marshall test (105 cylindrical specimens), indirect tensile strength test (21 cylindrical specimens)

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Publication Date
Thu Oct 31 2013
Journal Name
Al-khwarizmi Engineering Journal
Enhancement of a Power System Transient Stability Using Static Synchronous Series Compensator SSSC
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Static Synchronous Series Compensator (SSSC) is a well known device for effectively regulating the active power flow in a power system. In this paper, the SSSC linearized power flow equations are incorporated into Newton-Raphson algorithm in a MATLAB written program to investigate the control of active poweer flow and the transient stability of a five bus and a thirty bus IEEE test systems, during abnormal conduction (three phase fault near buses). A comparison of the results obtained for the base case without SSSC and with it to investigate the effectiveness of the device on both of the active power flow and the transient stability.

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Publication Date
Mon Aug 01 2011
Journal Name
Journal Of Engineering
INVESTIGATION OF TWISTED TAPE TURBULATOR FOR FIRE TUBE BOILER Part I. Heat Transfer
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The present work presents a new experimental study of the enhancement of turbulent
convection heat transfer inside tubes for combined thermal and hydrodynamic entry length of one
popular “turbulator” (twisted tape with width slightly less than internal tube diameter) inserted for
fire tube boilers. Cylindrical combustion chamber was used to burn (1.6 to 7kg/h) fuel oil #2 to
deliver hot gases with ranges of Reynolds number (10500 to 21700), and (11400 to 24150) for both
empty and inserted tube respectively.A uniform wall temperature technique was used by keeping
approximately constant water temperature difference (25ºC) between inlet and exit cooling water in
parallel flow shell and tube heat exchanger. The test

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Publication Date
Wed Jul 05 2023
Journal Name
Chalcogenide Letters
Optimization physical properties of CdTe /Si solar cell devices fabricated by vacuum evaporation
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We investigated at the optical properties, structural makeup, and morphology of thin films of cadmium telluride (CdTe) with a thickness of 150 nm produced by thermal evaporation over glass. The X-ray diffraction study showed that the films had a crystalline composition, a cubic structure, and a preference for grain formation along the (111) crystallographic direction. The outcomes of the inquiry were used to determine these traits. With the use of thin films of CdTe that were doped with Ag at a concentration of 0.5%, the crystallization orientations of pure CdTe (23.58, 39.02, and 46.22) and CdTe:Ag were both determined by X-ray diffraction. orientations (23.72, 39.21, 46.40) For samples that were pure and those that were doped with

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Publication Date
Thu Dec 30 2004
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Oil Removal from Wastewater of Al-Bezerqan Crude Oil Fields by Air Flotation
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Publication Date
Fri Jul 05 2019
Journal Name
Digest Journal Of Nanomaterials And Biostructures
Improving sensitivity of In2O3 against NO2 toxic gas by loading tin oxide(Article)
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The paper discusses the structural and optical properties of In2O3 and In2O3-SnO2 gas sensor thin films were deposited on glass and silicon substrates and grown by irradiation of assistant microwave on seeded layer nucleated using spin coating technique. The X-ray diffraction revealed a polycrystalline nature of the cubic structure. Atomic Force Microscopy (AFM) used for morphology analysis that shown the grain size of the prepared thin film is less than 100 nm, surface roughness and root mean square for In2O3 where increased after loading SnO2, this addition is a challenge in gas sensing application. Sensitivity of In2O3 thin film against NO2 toxic gas is 35% at 300oC. Sensing properties were improved after adding Tin Oxide (SnO2) to be mo

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Publication Date
Thu May 31 2012
Journal Name
Al-khwarizmi Engineering Journal
Extraction of Penicillin V from Simulated Fermentation Broth by Liquid-Liquid Membrane Technique
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Liquid-liquid membrane extraction technique, pertraction, using three types of solvents (methyl isobutyl ketone, n-butyl acetate, and n-amyl acetate) was used for recovery of penicillin V from simulated fermentation broth under various operating conditions of pH value (4-6) for feed and (6-8) for receiver phase, time (0-40 min), and agitation speed (300-500 rpm) in a batch laboratory unit system. The optimum conditions for extraction were at pH of 4 for feed, and 8 for receiver phase, rotation speed of 500 rpm, time of 40 min, and solvent of MIBK as membrane, where more than 98% of penicillin was extracted. 

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