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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 Aug 01 2022
Journal Name
Baghdad Science Journal
Detection of Methamphetamine using Nanobentonite as a Novel Solid Phase Extraction Column Matrix Assisted with Gas Chromatography- Mass Spectroscopy
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          This study was done to evaluate a new technique to determine the presence of methamphetamine in the hair using nano bentonite-based adsorbent as the filler of extraction column. The state of the art of this study was based on the presence of silica in the nano bentonite that was assumed can interact with methamphetamine. The hair used was treated using methanol to extract the presence of methamphetamine, then it was continued by sonicating the hair sample. Qualitative analysis using Marquish reagent was performed to confirm the presence of methamphetamine in the isolate.The hair sample that has been taken in a different period confirmed that this current developing method can be used to analyzed methamphetamine. This m

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Publication Date
Fri Dec 15 2023
Journal Name
Iraqi Journal Of Laser
D-shape Optical Fiber Development and Enhancement as a Refractive Indices Sensor Using Surface Plasmon Resonance
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This article showcases the development and utilization of a side-polished fiber optic sensor that can identify altered refractive index levels within a glucose solution through the investigation of the surface Plasmon resonance (SPR) effect. The aim was to enhance efficiency by means of the placement of a 50 nm-thick layer of gold at the D-shape fiber sensing area. The detector was fabricated by utilizing a silica optical fiber (SOF), which underwent a cladding stripping process that resulted in three distinct lengths, followed by a polishing method to remove a portion of the fiber diameter and produce a cross-sectional D-shape. During experimentation with glucose solution, the side-polished fiber optic sensor revealed an adept detection

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Publication Date
Thu Jan 16 2020
Journal Name
Periodicals Of Engineering And Natural Sciences
Comparison of some reliability estimation methods for Laplace distribution using simulations
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In this paper, we derived an estimator of reliability function for Laplace distribution with two parameters using Bayes method with square error loss function, Jeffery’s formula and conditional probability random variable of observation. The main objective of this study is to find the efficiency of the derived Bayesian estimator compared to the maximum likelihood of this function and moment method using simulation technique by Monte Carlo method under different Laplace distribution parameters and sample sizes. The consequences have shown that Bayes estimator has been more efficient than the maximum likelihood estimator and moment estimator in all samples sizes

Publication Date
Tue Jun 05 2018
Journal Name
Journal Of Molecular Structure
Synthesis, characterization, experimental and theoretical structure of novel Dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-ylkN3] pyridine-kN})metal(II) compounds, metal ¼ Mn, Co and Ni
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The syntheses, characterizations and structures of three novel dichloro(bis{2-[1-(4-methoxyphenyl)-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II), [M(L)2Cl2], complexes (metal = Mn, Co and Ni) are presented. In the solid state the molecules are arranged in infinite hydrogen-bonded 3D supramolecular structures, further stabilized by weak intermolecular π…π interactions. The DFT results for all the different spin states and isomers of dichloro(bis{2-[1-phenyl-1H-1,2,3-triazol-4-yl-κN3]pyridine-κN})metal(II) complexes, [M(L1)2Cl2], support experimental measurements, namely that (i) d5 [Mn(L1)2Cl2] is high spin with S = 5/2; (ii) d7 [Co(L1)2Cl2] has a spin state of S = 3/2, (iii) d8 [Ni(L1)2Cl2] has a spin state of S =

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Publication Date
Wed Jan 01 2020
Journal Name
Ieee Access
Smart Routing Management Framework Exploiting Dynamic Data Resources of Cross-Layer Design and Machine Learning Approaches for Mobile Cognitive Radio Networks: A Survey
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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Loading and Activating a Carbon Surface and Applied for Congo Red Adsorption, Kinetic Study
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Abstract<p>this paper contains preparation of Active carbon surface (AC) from pro so millet grain husks and Loading and activating by Iron oxide and hydrogen peroxide sequentially to obtain surface (ACIPE). The changes of previous processes on Active carbon surface were diagnosed by Fourier transform infrared spectroscopy (FTIR) and Scanning electron microscopy ( SEM ). These surfaces (AC and ACIPE ) were using as adsorbent for removing of congo red dye from aqueous solutions under certain conditions through batch system. More than one kinetic model was applied to congo red dye adsorption process and it was found that the most kinetic model applied to it is a model ( pseudo second order model). </p> ... Show More
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Publication Date
Sun Apr 27 2025
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
CD40 Gene Variants and Disease Susceptibility: A Comprehensive Review of Associations with Immune-Mediated Inflammatory Diseases, Cancer, and Infectious Diseases
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CD40 is a type 1 transmembrane protein composed of 277 amino acids, and it belongs to the tumor necrosis factor receptor (TNFR) superfamily. It is expressed in a variety of cell types, including normal B cells, macrophages, dendritic cells, and endothelial cells, as a costimulatory molecule. This study aims to summarize the CD40 polymorphism effect and its susceptibility to immune-related disorders. The CD40 gene polymorphisms showed a significant association with different immune-related disorders and act as a risk factor for increased susceptibility to these diseases.

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Publication Date
Mon Jan 01 2018
Journal Name
African Journal Of Hospitality, Tourism And Leisure
An analytical study of the strategic flexibility variation as a function of the dynamic capabilities based on supply chain management (Case study: The General Petroleum Products Distribution Company in Baghdad)
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Publication Date
Sat Dec 01 2012
Journal Name
Asian Journal Of Chemistry
Microwave assisted synthesis of new heterocyclic compounds: 1, 2, 3-triazoles and tetrazoles and study of their biological activity
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The work includes synthesis of 1,2,3-triazoles via click conditions and using the microwave irradiation starting from two synthesized azides: 2,3,4,6-tetra-O-acetyl-β-D-glucopyranosyl azide (5) and perfluorobutylethyl azide (10) and different terminal alkynes. It also includes microwave enhanced synthesis of tetrazoles via the reaction of two synthesized azides i.e., perfluorobutylethyl azide (10) and 1,5-diazidopentane (13) with benzoyl cyanide. Most of the prepared compounds have been characterized by: TLC, FT-IR, 1H NMR, 13C NMR, LC-MS and microelemental analysis

Publication Date
Thu Jun 25 2020
Journal Name
International Journal Of Drug Delivery Technology
The Effects of Salvia officinalis Gel as an Adjunct to Scaling and Root Planning in Patients with Periodontitis (Clinical and Immunological Study)
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Background: Phytotherapy is the usage of herbal species with medicinal properties for the management of various diseases. Gingivitis and periodontitis are diseases that involve the role of both the bacteria and the host immune response. Over the years, various researches have shown the importance of herbal products in the management of periodontal diseases. Aims of the study: To evaluate the efficacy of locally applied Salvia officinalis gel as adjunctive in the treatment of chronic periodontitis. Subjects and methods: Fourteen patients (10 males and 4 females) with chronic periodontitis were enrolled in the present study with total number of twenty-eight periodontal pockets utilizing a split mouth design, the pockets were divided i

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