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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
Sun Sep 06 2015
Journal Name
Baghdad Science Journal
The Inhibitory Effect of Lactobacillus acidophilus and Lactobacillus plantarum against Candida albicans Associated with Denture Stomatitis
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In this study Candida speices was diagnosed in 26 swab samples from patients with denture stomatitis , investigates the antagonism activity of Lactobacillus was investigated against the yeast of Candida albicans in vitro.Results revealed that The inhibition effect of Lactic Acid Bacteria against C.albicans was examined in solid medium, L.plantarum gave higher inhibition average 11mm followed by L.acidophillus with average 9 mm and, L.fermentum , L.casei with averages 7 mm. Whereas the filtrates, the highest inhibition zone were 20 and 16 mm by L. plantarum and L.acidophillus, respectively.

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Publication Date
Mon Dec 11 2017
Journal Name
Al-khwarizmi Engineering Journal
Simulation Model of Wind Turbine Power Control System with Fuzzy Regulation by Mamdani and Larsen Algorithms
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Abstract 

     The aim of this work is to create a power control system for wind turbines based on fuzzy logic. Three power control loop was considered including: changing the pitch angle of  the blade, changing the length of the blade and turning the nacelle. The stochastic law was given for changes and instant inaccurate assessment of wind conditions changes. Two different algorithms were used for fuzzy inference in the control loop, the Mamdani and Larsen algorithms. These two different algorithms are materialized and developed in this study in Matlab-Fuzzy logic toolbox which has been practically implemented using necessary intelligent control system in electrical engineerin

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Publication Date
Sun Mar 01 2020
Journal Name
Food Hydrocolloids
Properties and antimicrobial activity of polyvinyl alcohol-modified bacterial nanocellulose packaging films incorporated with silver nanoparticles
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Publication Date
Wed Jan 26 2022
Journal Name
Nanomaterials
Improved Melting of Latent Heat Storage Using Fin Arrays with Non-Uniform Dimensions and Distinct Patterns
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Employing phase-change materials (PCM) is considered a very efficient and cost-effective option for addressing the mismatch between the energy supply and the demand. The high storage density, little temperature degradation, and ease of material processing register the PCM as a key candidate for the thermal energy storage system. However, the sluggish response rates during their melting and solidification processes limit their applications and consequently require the inclusion of heat transfer enhancers. This research aims to investigate the potential enhancement of circular fins on intensifying the PCM thermal response in a vertical triple-tube casing. Fin arrays of non-uniform dimensions and distinct distribution patterns were des

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Publication Date
Sat Jun 01 2024
Journal Name
Results In Engineering
Stability analysis for the phytoplankton-zooplankton model with depletion of dissolved oxygen and strong Allee effects
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Publication Date
Wed Feb 14 2024
Journal Name
Russian Journal Of General Chemistry
Preparation, Characterization, and Biological Activity of Mixed Schiff Base Ligand Complexes with Amino Acid L-Proline
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Publication Date
Mon Jul 28 2025
Journal Name
Structural Concrete
Behavior of axially loaded concrete composite columns encased with <scp>GFRP</scp> and steel I‐sections
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Abstract<p>The aim of this investigation is to evaluate the experimental and numerical effectiveness of a new kind of composite column by using Glass Fiber‐Reinforced Polymer (GFRP) I‐section as well as steel I‐section in comparison to the typical reinforced concrete one. The experimental part included testing six composite columns categorized into two groups according to the slenderness ratio and tested under concentric axial load. Each group contains three specimens with the same dimensions and length, while different cross‐section configurations were used. Columns with reinforced concrete cross‐section (reference column), encased GFRP I‐section, and encased steel I‐section were adopted in each </p> ... Show More
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Publication Date
Fri Nov 01 2019
Journal Name
Ecology, Environment And Conservation
Measurement of the concentration of lead in gasoline stations and in air battery factories and their effect of cytogenetic and hematological parameter in workers
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Publication Date
Sun Dec 04 2011
Journal Name
Baghdad Science Journal
Quantitative and Qualitative detect for cheat beef with chicken meat by immunological methods
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beef and chicken meat were used to get Sarcoplasim, the chicken Sarcoplasim were used to prepare antibody for it after injected in rabbit, the antiserums activity were 1/32 by determined with Immune double diffusion test, the self test refer to abele for some antiserums to detected with beef sarcoplasim, which it mean found same proteins be between beef and chicken meat, which it refer to difficult depended on this immune method to detect for cheat of chicken meat with beef, so the antibody for beef sarcoplasim were removed from serum by immune absorption step to produce specific serum against chicken sarcoplasim that it used in Immune double diffusion test to qualitative detect for cheat beef with 5% chicken meat or more at least, and the

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Publication Date
Mon Feb 07 2022
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
Mathematical connection skills and their relationship with productive thinking among secondary school students
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