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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
Wed Mar 16 2022
Journal Name
2022 Muthanna International Conference On Engineering Science And Technology (micest)
Virtual Performance Evaluation of Net-Zero Energy Building (NZEB) Using BIM Analysis
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Publication Date
Wed Jun 30 2004
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Improving the Activity of NiO-NiFe2 Catalyst by Na2O for Phenol Synthesis
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Publication Date
Thu Mar 30 2023
Journal Name
Journal Of Economics And Administrative Sciences
An Artificial Intelligence Algorithm to Optimize the Classification of the Hepatitis Type
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Hepatitis is one of the diseases that has become more developed in recent years in terms of the high number of infections. Hepatitis causes inflammation that destroys liver cells, and it occurs as a result of viruses, bacteria, blood transfusions, and others. There are five types of hepatitis viruses, which are (A, B, C, D, E) according to their severity. The disease varies by type. Accurate and early diagnosis is the best way to prevent disease, as it allows infected people to take preventive steps so that they do not transmit the difference to other people, and diagnosis using artificial intelligence gives an accurate and rapid diagnostic result. Where the analytical method of the data relied on the radial basis network to diagnose the

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Publication Date
Fri Aug 02 2024
Journal Name
Engineering, Technology & Applied Science Research
Contributory Factors related to the Tensile Strength of Hot Mix Asphalt Concrete
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Tensile strength is a critical property of Hot Mix Asphalt (HMA) pavements and is closely related to distresses such as fatigue cracking. This study aims to evaluate methods for assessing fatigue cracking in Asphalt Concrete (AC) mixes. In order to achieve optimum density at different binder contents, the mixes were compressed using a gyratory compactor. Tensile strength was assessed using the Indirect Tensile (IDT) and Semi-Circular Bend (SCB) tests. The results showed that the tensile strength measured by the SCB test was consistently higher than that measured by the IDT test at 25 °C. In addition, the SCB test showed a stronger correlation between increasing binder content and tensile strength. For binder contents ranging from 4

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Publication Date
Fri Dec 15 2023
Journal Name
Iraqi Journal Of Laser
Photocatalytic Performance of AgNPs-Zeolite Composite by Hydrothermal Synthesis for Water Splitting
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Two samples of (Ag NPs-zeolite) nanocomposite thin films have been prepared by easy hydrothermal method for 4 hours and 8 hours inside the hydrothermal autoclave at temperatures of 100°C. The two samples were used in a photoelectrochemical cell as a photocatalyst inside a cell consisting of three electrodes: the working electrode photoanode (AgNPs-zeolite), platinum as a cathode electrode, and Ag/AgCl as a reference electrode, to study the performance of AgNPs-zeolite under dark current and 473 nm laser light for water splitting. The results show the high performance of an eight-hour sample with high crystallinity compared with a four-hour sample as a reliable photocatalyst to generate hydrogen for renewable energies.

 

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Publication Date
Thu May 18 2017
Journal Name
Semiconductor Science And Technology
Improving the optoelectronic properties of titanium-doped indium tin oxide thin films
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Publication Date
Fri Jul 01 2016
Journal Name
Journal Of Engineering
Determination of Mono-crystalline Silicon Photovoltaic Module Parameters Using Three Different Methods
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For modeling a photovoltaic module, it is necessary to calculate the basic parameters which control the current-voltage characteristic curves, that is not provided by the manufacturer. Generally, for mono crystalline silicon module, the shunt resistance is generally high, and it is neglected in this model. In this study, three methods are presented for four parameters model. Explicit simplified method based on an analytical solution, slope method based on manufacturer data, and iterative method based on a numerical resolution. The results obtained for these methods were compared with experimental measured data. The iterative method was more accurate than the other two methods but more complexity. The average deviation of

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Publication Date
Mon Jul 01 2013
Journal Name
Http://www.i-csrs.org/volumes/gisars/vol.3/vol.3.1.1.july.12.pdf
Remote sensing technique to monitoring the risk of soil degradation using NDVI
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In order to take measures in controlling soil erosion it is required to estimate soil loss over area of interest. Soil loss due to soil erosion can be estimated using predictive models such as Universal Soil Loss Equation (USLE). The accuracy of these models depends on parameters that are used in equations. One of the most important parameters in equations used in both of models is (C) factor that represents effects of vegetation and other land covers. Estimating land cover by interpretation of remote sensing imagery involves Normalized Difference Vegetation Index (NDVI), an indicator that shows vegetation cover. The aim of this study is estimate (C) factor values for Part of Baghdad city using NDVI derived from satellite Image of Landsat-7

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Publication Date
Fri Sep 30 2011
Journal Name
Al-khwarizmi Engineering Journal
Fuzzy Control of the Robotic Hands Catching Force Using Muscle Wires Actuator
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The aim of this research is controlling the amount of the robotic hand catching force using the artificial muscle wire as an actuator to achieve the desired response of the robotic hand in order to catch different things without destroying or dropping them; where the process is to be similar to that of human hand catching way. The proper selection of the amount of the catching force is achieved through out simulation using the fuzzy control technique. The mechanism of the arrangement of the muscle wires is proposed to achieve good force selections. The results indicate the feasibility of using this proposed technique which mimics human reasoning where as the weight of the caught peace increases, the force increases also with approximatel

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Publication Date
Thu Apr 20 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Improvement of Dental Composite Resin Using Supra -Nano Chicken thigh Bone Fibers
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Supra nanoparticles (submicron) of Chicken bones fibers were used (before and after treated with citric acid solution) as additives  to dental composite with the weight ratios (1%, 2% and 4%). The main mechanical tests represented by hardness, wear resistance and compression strength was carried out on the improvement dental composites.

The addition of treated supra nanoparticles Chicken thigh bones with particles size (300 nm) by weight ratio (1%) to ordinary dental composite resin , significantly improves all of its mechanical properties, in addition to the increase the value of the its  glass transition temperature from  43oC  to 45.4 oC. The techniques X-ray diffraction (XRD), Energy Dispersive Spectr

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