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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
Sat Jun 30 2001
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Extraction of Iron from Al-Hussainyat Iron Ore using Acid Leaching
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Publication Date
Sun Jun 09 2024
Journal Name
2024 Ieee 52nd Photovoltaic Specialist Conference (pvsc)
Exploring the Capacitance-Voltage Response of Metal Halide Perovskite Solar Cells
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Publication Date
Wed Jan 01 2020
Journal Name
Medical Journal Of Babylon
Impact of chronic hepatitis B virus infection on bone mineral density
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Background: Chronic hepatitis B virus (HBV) infection is a common health problem that has a worldwide distribution. Apart from the direct effect of the virus on the liver, there are many extrahepatic manifestations among which the probable effect on bone turnover associated with low bone mineral density (BMD). Objectives: This study aimed to determine the association between treated and untreated chronic HBV infection with BMD. Methods: This is a cross-sectional study which included a total of 48 patients with chronic HBV (28 patients treated with tenofovir-disoproxil-fumarate [TDF] antiviral drug and 20 patients have not yet started treatment). Other age- and sex-matched 30 apparently healthy individuals were recruited to represent the hea

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Publication Date
Sat Feb 01 2020
Journal Name
Civil Engineering Journal
Assessment of Moisture Susceptibility for Asphalt Mixtures Modified by Carbon Fibers
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Moisture induced damage in asphaltic pavement might be considered as a serious defect that contributed to growth other distresses such as permanent deformation and fatigue cracking. This paper work aimed through an experimental effort to assess the behaviour of asphaltic mixtures that fabricated by incorporating several dosages of carbon fiber in regard to the resistance potential of harmful effect of moisture in pavement. Laboratory tests were performed on specimens containing fiber with different lengths and contents. These tests are: Marshall Test, the indirect tensile test and the index of retained strength. The optimum asphalt contents were determined based on the Marshall method. The preparation of asphaltic mixtures involved

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Publication Date
Fri Nov 01 2019
Journal Name
International Journal Of Engineering
Structural Behavior of Axially Loaded Composite Concrete-steel Plate Shear Walls
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Publication Date
Mon Jun 05 2023
Journal Name
Journal Of Engineering
Nonlinear Analysis on Torsional Strengthening Of Rc Beams Using Cfrp Laminates
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This research is devoted to investigate the behavior and performance of reinforced concrete beams strengthened with externally bonded Carbon Fiber Reinforced Polymer (CFRP) laminates under the effect of torsion. In this study a theoretical analysis has been conducted using finite element code ANSYS. Six previously tested beams are used to investigate reinforced concrete beams behavior
under torsion, two of them are solid and the rest are box-section beams. Also, two beams are without CFRP reinforcement, which are used as control beams for the strengthened one, and the other four beams are strengthened with CFRP laminates with different number of layers and spacing. Numerical investigation is conducted on these beams, and comparisons b

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Publication Date
Mon Oct 01 2018
Journal Name
Journal Of Engineering
Evaluation The Performance Geodetic of the Receivers Using Static Positioning Technique
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Global Navigation Satellite System (GNSS) is considered to be one of the most crucial tools for different applications, i.e. transportation, geographic information systems, mobile satellite communications, and others. Without a doubt, the GNSS has been widely employed for different scientific applications, such as land surveying, mapping, and precise monitoring for huge structures, etc. Thus, an intense competitive has appeared between companies which produce geodetic GNSS hardware devices to meet all the requirements of GNSS communities. This study aims to assess the performance of different GNSS receivers to provide reliable positions. In this study, three different receivers, which are produced by different manufactur

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Publication Date
Sat Dec 30 2017
Journal Name
Al-khwarizmi Engineering Journal
Welding of Low Alloy Steel DIN 15Mo3 by MIG/MAG Spot
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This research deals with the effects of welding variables using MIG/MAG spot by using Argon (Ar) gas and CO2 to show their effect on the mechanical characteristics and microstructure of low alloy steel type DIN15Mo3 and determine the optimum condition for the process of welding ; current & time. The results show the possibility of using CO2 and also Ar in low alloy steel welding with a little decrease in the shear force of not more than 13% for 4mm thickness and time 2sec. The shear force increased when using Ar instead of CO2 to be , The shear force reach 36KN when using Ar at 2mm thickness  time of 8 sec and current of 220 Amp. , when used CO2 instead of Ar d

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Publication Date
Fri Feb 08 2019
Journal Name
Iraqi Journal Of Laser
Excision of Soft Tissue Oral Lesions by 810 nm Diode Laser
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The present study was conducted on 20 patients suffering from different types of lesion like
pyogenic granuloma, peripheral giant cell granuloma, mucoceles, pregnancy tumour, Fordyce's granules
and irritating fibroma.The cases were selected from outpatient clinic of the Al Kydhemya Teaching
Hospital. Patients were treated by diode laser (810±20 nm) at the affected areas of the oral cavity with
continuous contact focused mode until excision of the lesion with coagulation of the oozing area after
excision. Patients were followed up after 2 days, 7 days and 2 weeks to assess healing process and any
post operative complication. Some of undiagnosed lesion sent for histopathological examination. No
serious complications w

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Publication Date
Sat Apr 01 2023
Journal Name
Journal Of Engineering
Manufacture of Load Bearing Concrete Masonry Units Using Waste Demolishing Material
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The presence of construction wastes such as clay bricks, glass, wood, plastic, and others in large quantities causes serious environmental problems in the world. Where these wastes can be used to preserve the natural resources used in construction and reduce the impact of this problem on the environment, it also works to reduce the problem of high loads of concrete blocks. Clay bricks aggregate (AB) can be recycled as coarse aggregate and replaced with volumetric proportions of coarse aggregate by ( 5% and 10%), as well as the use of clay brick powder (PB) by replacing its weight of cement (5% and 10%) and reduced in the manufacture of concrete blocks (blocks). Four mixtures will be prepared and tested to learn how to re

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