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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
Mon Nov 20 2028
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
DETERMINATION OF OPTIMAL CONDITIONS FOR CAROTENOIDS PRODUCTION BY CHEMICAL MUTANAT LOCAL ISOLATE RHODOTORUL MUCILAGENOSA M.: DETERMINATION OF OPTIMAL CONDITIONS FOR CAROTENOIDS PRODUCTION BY CHEMICAL MUTANAT LOCAL ISOLATE RHODOTORUL MUCILAGENOSA M.
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The aim of this study was to increasing natural carotenoides production by a locally isolate Rodotorula mucilagenosa M. by determination of the optimal conditions for growth and production of this agents, for encouragest to use it in food application permute artificial pigments which harmfull for consumer health and envieronmental. The optimal condition of carotenoides production from Rhodotorula mucilaginosa M were studied. The results shows the best carbon and nitrogen source were glucose and yeast extract. The carotenoids a mount production was 47430 microgram ̸ litter and 47460 microgram ̸ litter, respectively, and the optimum temperature was 30°C, PH 6, that the carotenoides a mount was 47470 microgram ̸ litter and 47670 microgr

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Publication Date
Sat Dec 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
A comparison Some of Methods for Estimating Survival Function for Truncated Exponential Distribution
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Exponential distribution is one of most common distributions in studies and scientific researches with wide application in the fields of reliability, engineering and in analyzing survival function therefore the researcher has carried on extended studies in the characteristics of this distribution.

In this research, estimation of survival function for truncated exponential distribution in the maximum likelihood  methods and Bayes first and second method, least square method and Jackknife dependent in the first place on the maximum likelihood method, then on Bayes first method then comparing then using simulation, thus to accomplish this task, different size samples have been adopted by the searcher us

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Publication Date
Sun Dec 30 2018
Journal Name
Journal Of Engineering
Abrasive Wear Characteristics of Composite Material (AA 7075 / SiC) Synthesized by Stir Casting
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Aluminum Metal Matrix Composites (ALMMCs) was prepared by using stir casting technique for AA 7075 aluminum alloy as a matrix reinforced with SiC particles at various percentages (3, 6, 9 and 12 wt. % ) and 75µm in grain size. The prepared composite material can be used for many applications such as aerospace, automobiles and many industrial sectors. Abrasive wear test was carried out by two stages: the first stage was done by changing the emery papers at various grit sizes 180, 320, 500, and 1000µm with constant applied load 15N. While the second stage was carried out by changing the applied loads 5, 10, 15, 20 and 25N with constant emery paper at 320 µm grit size. Microstructure examination, hardness test and roughn

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Crossref
Publication Date
Thu Oct 01 2020
Journal Name
Journal Of Engineering
Developing a Model to Estimate the Productivity of Ready Mixed Concrete Batch Plant
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Productivity estimating of ready mixed concrete batch plant is an essential tool for the successful completion of the construction process. It is defined as the output of the system per unit of time. Usually, the actual productivity values of construction equipment in the site are not consistent with the nominal ones. Therefore, it is necessary to make a comprehensive evaluation of the nominal productivity of equipment concerning the effected factors and then re-evaluate them according to the actual values.

In this paper, the forecasting system was employed is an Artificial Intelligence technique (AI). It is represented by Artificial Neural Network (ANN) to establish the predicted model to estimate wet ready mixe

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Publication Date
Fri Jun 30 2017
Journal Name
Journal Of Engineering
Adsorption of Mefenamic Acid From Water by Bentonite Poly urea formaldehyde Composite Adsorbent
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Poly urea formaldehyde –Bentonite (PUF-Bentonite) composite was tested as new adsorbent
for removal of mefenamic acid (MA) from simulated wastewater in batch adsorption
procedure. Developed a method for preparing poly urea formaldehyde gel in basic media by
using condensation polymerization. Adsorption experiments were carried out as a function of
water pH, temperature, contact time, adsorbent dose and initial MA concentration .Effect of
sharing surface with other analgesic pharmaceuticals at different pH also studied. The
adsorption of MA was found to be strongly dependent to pH. The Freundlich isotherm model
showed a good fit to the equilibrium adsorption data. From Dubinin–Radushkevich model the
mean free

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Publication Date
Wed May 01 2019
Journal Name
Journal Of Engineering
Determination of the Optimum formula for Composite Motor Gasoline Octane Number Blending Enhancer
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To decrease the dependency of producing high octane number gasoline on the catalytic processes in petroleum refineries and to increase the gasoline pool, the effect of adding a suggested formula of composite blending octane number enhancer to motor gasoline composed of a mixture of oxygenated materials (ethanol and ether) and aromatic materials (toluene and xylene) was investigated by design of experiments made by Mini Tab 15 statistical software. The original gasoline before addition of the octane number blending enhancer has a value of (79) research octane number (RON). The design of experiments which study the optimum volumetric percentages of the four variables, ethanol, toluene, and ether and xylene materials leads

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Crossref
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 efficie

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Crossref (8)
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Publication Date
Sat Aug 01 2015
Journal Name
Journal Of Engineering
Analytical Approach for Load Capacity of Large Diameter Bored Piles Using Field Data
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An analytical approach based on field data was used to determine the strength capacity of large diameter bored type piles. Also the deformations and settlements were evaluated for both vertical and lateral loadings. The analytical predictions are compared to field data obtained from a proto-type test pile used at Tharthar –Tigris canal Bridge. They were found to be with acceptable agreement of 12% deviation.

               Following ASTM standards D1143M-07e1,2010, a test schedule of five loading cycles were proposed for vertical loads and series of cyclic loads to simulate horizontal loading .The load test results and analytical data of 1.95

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Publication Date
Thu Dec 01 2011
Journal Name
Journal Of Engineering
BEARING CAPACITY OF SHALLOW FOOTING ON SOFT CLAY IMPROVED BY COMPACTED FLY ASH
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Low bearing capacity of weak soil under shallow footings represents one of construction problems.
Kaolin with water content converges to liquid limit used to represent the weak soil under shallow
footing prototype. On the other hand, fly ash, which can be defined as undesirable industrial waste
material, was used to improve the bearing capacity of the soft soil considered in this research. The soft
soil was prepared in steel box (36×36×25) cm and shallow square footing prototype (6×6) cm were
used .Group of physical and chemical tests were conducted on kaolin and fly ash. The soft soil was
improved by a bed of compacted fly ash placed under the footing with dimensions equal to that of
footing but with different de

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Crossref (1)
Crossref
Publication Date
Mon Aug 01 2016
Journal Name
Journal Of Engineering
Some Properties of Carbon Fiber Reinforced Magnetic Reactive Powder Concrete Containing Nano Silica
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         This study involves the design of 24 mixtures of fiber reinforced magnetic reactive powder concrete containing nano silica. Tap water was used for 12 of these mixtures, while magnetic water was used for the others. The nano silica (NS) with ratios (1, 1.5, 2, 2.5 and 3) % by weight of cement, were used for all the mixtures. The results have shown that the mixture containing 2.5% NS gives the highest compressive strength at age 7 days. Many different other tests were carried out, the results have shown that the carbon fiber reinforced magnetic reactive powder concrete containing 2.5% NS (CFRMRPCCNS) had higher compressive strength, modulus of rupture, splitting tension, str

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