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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 Jan 01 2025
Journal Name
Smart Innovation, Systems And Technologies
An Exploration of Current Trends for Enhancing Multimedia Transfer Efficiency
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This report explores emerging techniques to boost multimedia transfer effectiveness, given the escalating need for improved quality and performance in multimedia interactions. The analysis involves a thorough literature assessment and comparison of present strategies to pinpoint key tendencies and propose novel approaches. The methodology involves examining recent technological enhance ments in video coding standards, quality appraisal methods, and compression tech niques. Specific domains investigated comprise firmware component architectures, 4D indexing structures, and iterative filtering frameworks. The study in addition weighs tradeoffs between video quality, encoding intricacy, and bitrate demands. Key determinations consist of

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Effect of growth regulators on responsible rooting for two varieties
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Conducted two trials separate plants Defla first two seasons, 1998 and 1999 to test the susceptibility Altgveria three varieties including Azharha colored white and pink Qati and pink Qtmr and second seasons 1999 and 2000, two types color Azhaarhama white and pink Qati treated mind half-timbered two types of Alaoxinat IBA and NAA and three concentrations as well as repeatersAdhrt results low Almaah rooting

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Publication Date
Wed Jan 01 2020
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees20
Capitalized effect of gamma radiation on blood thinning drug (Aspirin)
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n this work, the effect of gamma rays on blood thinning drugs was studied using the drug (Aspirin), where gamma rays were spread with the drug using a radioactive source (Co60), and 15,000 grams of Aspirin were placed in the device (gamma chamber 900). The drug was subjected to different irradiation doses (5 KGy, 10 KGy, 15 KGy) and the amount of absorption of the drug was observed in the gamma for different doses and the study of x-rays. After confirming the absorption of the drug to radiation, the effect of the drug on blood thinning was calculated using the rat model and compared with the same drug and the same dose but without exposing the drug to radiation and comparing all results with the control group. The way drugs absorbed radiati

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Publication Date
Sun Mar 01 2009
Journal Name
Al-khwarizmi Engineering Journal
Multidimensional Systolic Arrays of LMS Algorithm Adaptive (FIR) Digital Filters
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A multidimensional systolic arrays realization of LMS algorithm by a method of mapping regular algorithm onto processor array, are designed. They are based on appropriately selected 1-D systolic array filter that depends on the inner product sum systolic implementation. Various arrays may be derived that exhibit a regular arrangement of the cells (processors) and local interconnection pattern, which are important for VLSI implementation. It reduces latency time and increases the throughput rate in comparison to classical 1-D systolic arrays. The 3-D multilayered array consists of 2-D layers, which are connected with each other only by edges. Such arrays for LMS-based adaptive (FIR) filter may be opposed the fundamental requirements of fa

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Publication Date
Thu Oct 01 2009
Journal Name
2009 Ieee Symposium On Industrial Electronics & Applications
ITTW: T-way minimization strategy based on intersection of tuples
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Publication Date
Sun May 22 2005
Journal Name
University Of Technology
Results Of The Factor Group CF(G,Z)/R(G)
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Publication Date
Sun Feb 25 2024
Journal Name
Iraqi Journal Of Agricultural Sciences
BIODEGRADATION OF POLYSTYRENE BY PLASTIVORES GREATER WAXWORMS LARVAE (Galleria mellonella).
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This study was aimed to find and test biological methods for reducing the aggregation of plastics such as PS in the environment  and study the ability of Greater Wax worms larvae (Galleria mellonella) to eat PS that similar in the its structure to beeswax .Weight loss, morphology changes ,FTIR spectroscopy  and GC-mass analysis were performed which showed changes in chemical properties of the PS due to degradation. In this study  the percentage of weight loss was 33% in the PS treated with G. mellonella. FTIR of PS frass showed the disappearance of aromatic cycle band that was found in the origin PS at region more than 3000 cm-1. Also The PS frass samples from wax worms larvae revealed the creation of a new O-H stretching alcohol

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Publication Date
Wed Jan 01 2020
Journal Name
Technologies And Materials For Renewable Energy, Environment And Sustainability: Tmrees20
Studying the effect of the annealing on Ag2Se thin film
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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Engineering
Some Properties of Cement Mortar Modified by Styrene Butadiene Rubber
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This research studies the effect of adding five different percentages of polymer (2, 4, 6, 8, and 10% of cement weight) on cement mortar's fresh and hardened properties, which was cured at laboratory temperature for 7, 14, and 28 days. Workability increases with increasing polymer. The workability value was lowest (25.6 and 29.4) % in mixtures containing 2% and 4% of (SBR). Increasing polymer ratios significantly decreased mechanical properties (compressive and flexural strength). Therefore, the best results were at 2% SBR and 4% SBR at 28 days of age. An inverse relationship was recorded between the increase in SBR ratios and polymer-modified cement mortar's compressive and flexural strength values. In general, the high

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Publication Date
Tue May 23 2023
Journal Name
Journal Of Engineering
Numerical Simulation of Ice Melting Using the Finite Volume Method
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The Aim of this paper is to investigate numerically the simulation of ice melting in one and two dimension using the cell-centered finite volume method. The mathematical model is based on the heat conduction equation associated with a fixed grid, latent heat source approach. The fully implicit time scheme is selected to represent the time discretization. The ice conductivity is chosen
to be the value of the approximated conductivity at the interface between adjacent ice and water control volumes. The predicted temperature distribution, percentage melt fraction, interface location and its velocity is compared with those obtained from the exact analytical solution. A good agreement is obtained when comparing the numerical results of one

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