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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
Tue Dec 03 2019
Journal Name
Civil Engineering Journal
Moisture Susceptibility of Asphalt Concrete Pavement Modified by Nanoclay Additive
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Durability of hot mix asphalt (HMA) against moisture damage is mostly related to asphalt-aggregate adhesion. The objective of this work is to find the effect of nanoclay with montmorillonite (MMT) on Marshall properties and moisture susceptibility of asphalt mixture. Two types of asphalt cement, AC(40-50) and AC(60-70) were modified with 2%, 4% and 6% of Iraqi nanoclay with montmorillonite. The Marshall properties, Tensile strength ratio(TSR) and Index of retained strength(ISR) were determined in this work. The total number of specimens was 216 and the optimum asphalt content was 4.91% and 5% for asphalt cement (40-50) and (60-70) respectively. The results showed that the modification of asphalt cement with MMT led to increase Marsh

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Publication Date
Mon Aug 01 2011
Journal Name
Journal Of Engineering
EXPERIMENTAL OBSERVATIONS ON THE BEHAVIOR OF A PILED RAFT FOUNDATION
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The piled raft is a geotechnical composite construction consisting of three elements: piles, raft and soil.
In the design of piled rafts, the load shared between the piles and the raft, and the piles are used up to a
load level that can be of the same order of magnitude as the bearing capacity of a comparable single
pile or even greater. Therefore, the piled raft foundation allows reduction of settlements in a very
economic way as compared to traditional foundation concepts.
This paper presents experimental study to investigate the behavior of piled raft system in sandy
soil. A small scale “prototype” model was tested in a sand box with load applied to the system through
a compression machine. The settlement was

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Publication Date
Sun Oct 02 2022
Journal Name
Engineering, Technology & Applied Science Research
Statistical Modeling for Traffic Noise: The Case of Kirkuk City
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The auditory system can suffer from exposure to loud noise and human health can be affected. Traffic noise is a primary contributor to noise pollution. To measure the noise levels, 3 variables were examined at 25 locations. It was found that the main factors that determine the increase in noise level are traffic volume, vehicle speed, and road functional class. The data have been taken during three different periods per day so that they represent and cover the traffic noise of the city during heavy traffic flow conditions. Analysis of traffic noise prediction was conducted using a simple linear regression model to accurately predict the equivalent continuous sound level. The difference between the predicted and the measured noise shows that

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Publication Date
Fri Jan 01 2021
Journal Name
Latin American Journal Of Solids And Structures
Structural Behavior of Reinforced Hybrid Concrete Columns under Biaxial Loading
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Publication Date
Mon Jun 01 2020
Journal Name
International Journal Of Electrical And Computer Engineering (ijece)
Thermal response of skin diseased tissue treated by plasmonic nanoantenna
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The thermal distribution in the diseased tissue treated by different methods faces the problem of an uncontrollable defused heat. In the present article, we use a plasmonic bowtie nanoantenna working in the near infrared region to enhance the temperature confinement in the tissue. The Computer Simulation Technology Studio Suite package version 2019 was used to execute the design of both plasmonic nanoantenna and the tissue. Gold nanostructure and silicon carbide dioxide are the components the plasmonic nanoantenna in the bowtie shape. The results showed that the distance between the tumor tissue and the antenna is important to determine the intensity field where the maximum field is 5.9*107 V/m at a distance of 100 nm. The maximum

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Publication Date
Thu Nov 03 2022
Journal Name
International Journal Of Special Education
Adsorption of Methylene Blue from Their Aqueous Solution: Review Article
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Various industrial applications include the dyeing of textiles, paper, leather, and food products, as well as the cosmetics industry. Physic-chemical methods are required to breakdown dyes because they are known to be harmful and persistent in the environment. Many companies' treated effluents contain small amounts of dyes. When it comes to removing dye from wastewater, adsorption has verified to be aneconomical alternative to more traditional treatment procedures. It's important to degrade color impurities in industrial effluents since they constitute a serious health and environmental concern. One way that's been tried is using clay minerals as an adsorbent. Using adsorption for removing

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Publication Date
Sat Sep 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
A comparison Of Some Semiparametric Estimators For consumption function Regression
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    This article aims to explore the importance of estimating the a semiparametric regression function ,where we suggest a new estimator beside the other combined estimators and then we make a comparison among them by using simulation technique . Through the simulation results we find  that the suggest estimator is the best with the first and second models ,wherealse for the third model we find Burman and Chaudhuri (B&C) is best.

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Publication Date
Fri Dec 01 2023
Journal Name
Environmental Processes
Removal of Dyes from Aqueous Solutions using Non-Thermal Plasma
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Publication Date
Wed Sep 29 2021
Journal Name
Biomass Conversion And Biorefinery
Encapsulated deep eutectic solvent for esterification of free fatty acid
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A novel encapsulated deep eutectic solvent (DES) was introduced for biodiesel production via a two-step process. The DES was encapsulated in medical capsules and were used to reduce the free fatty acid (FFA) content of acidic crude palm oil (ACPO) to the minimum acceptable level (< 1%). The DES was synthesized from methyltriphenylphosphonium bromide (MTPB) and p-toluenesulfonic acid (PTSA). The effects pertaining to different operating conditions such as capsule dosage, reaction time, molar ratio, and reaction temperature were optimized. The FFA content of ACPO was reduced from existing 9.61% to less than 1% under optimum operating conditions. This indicated that encapsulated MTPB-DES performed high catalytic activity in FFA esterificatio

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Publication Date
Sun May 16 2021
Journal Name
Graphs And Combinatorics
Commuting Involution Graphs for Certain Exceptional Groups of Lie Type
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Abstract<p>Suppose that <italic>G</italic> is a finite group and <italic>X</italic> is a <italic>G</italic>-conjugacy classes of involutions. The commuting involution graph <inline-formula><alternatives><tex-math>$${\mathcal {C}}(G,X)$$</tex-math><math xmlns:mml="http://www.w3.org/1998/Math/MathML"> <mrow> <mi>C</mi> <mo>(</mo> <mi>G</mi> <mo>,</mo> <mi>X</mi> <mo>)</mo> </mrow> </math></alternatives></inline-formula> is</p> ... Show More
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