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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 31 2024
Journal Name
مـجـلــة الـدراســات التربــويــة والعـلـمـيــة - كلـيــة الـتــربـيــة - الجــامـعـة العـراقـيــة ال
Synthesis, Characterization and Studies on Thermal, Antioxidant, Docking and Biological of New Ligands with Some Metal Complexes
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Publication Date
Mon Jun 19 2023
Journal Name
Journal Of Engineering
Study of Dynamic Sorption in Adsorption Refrigeration Cycle
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This paper shows the characteristics of temperature and adsorbed (water vapor) mass rate distribution in the adsorber unit which is the key part to any adsorption refrigeration system. The temperature profiles of adsorption/desorption phases (Dynamic Sorption) are measured experimentally under the operating conditions of 90oC hot water temperature, 30oC cooling water temperature, 35oC adsorption temperature and cycle time of 40 min. Based on the temperature profiles, The mass transfer equations for the annulus adsorbent bed are solved to obtain the distribution of adsorption velocity and adsorbate concentration using non-equilibrium
model. The relation between the adsorption velocity with time is investigated during the process of ads

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Publication Date
Wed Jan 01 2020
Journal Name
Research Journal Of Pharmacy And Technology
<i>Insilico</i> and <i>in vitro</i> Approach for Design, Synthesis, and Anti-proliferative Activity of Novel Derivatives of 5-(4-Aminophenyl)-4-Substituted Phenyl-2, 4-Dihydro-3<i>H</i>-1, 2, 4-Triazole-3-Thione
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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Relation of ?-Amylase Activity with Glucose and Anti-Gliadin IgA and IgG in Sera of Patients with Celiac Disease
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Celiac disease (CD) is an inflammatory small intestinal disorder that can lead to severe villous atrophy, and malabsorption . Since the measurement of α-amylase activity is the most widely used biochemical test for the diagnosis of pancreatic and non pancreatic disease , therefore serum α-amylase were studied in the present study in an attempt to evaluate the usefulness of this enzyme in the diagnosis of celiac disease and its relationship with anti gliadin IgA and IgG and serum glucose . Thirty one patients with celiac disease were studied and compared with twenty four healthy individuals . Significant elevation of α-amylase activity , glucose and anti gliadin IgA and IgG were observed in the sera of patients with celiac diseas

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Publication Date
Tue Mar 14 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Spectrophotometric Determination of Diclofenac sodium Using 2,4-dinitrophenylhydrazine in Pure Form and Pharmaceutical Preparations
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A simple and sensitive spectrophotometric method is described for the determination of diclofenac sodium (DCL), in pure form and pharmaceutical formulations. The method is based on the oxidation of 2,4-dinitrophenylhydrazine (2,4-DNPH) and coupling of the oxidized product with DCL in alkaline medium to give intensively colored chromogen which exhibits maximum absorption (λmax) at 600 nm, and the concentration of DCL was determined spectrophotometrically. The optimum reaction conditions and other analytical parameters were evaluated. In addition to classical univariate optimization, modified simplex method (MSM) has been applied in optimization of the variables affecting the color producing reaction. Beer’s law is obeyed in the

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Publication Date
Tue Jan 01 2019
Journal Name
Indian Journal Of Public Health Research &amp; Development
Comparative Study of Hepcidin and Some Inflammatory Parameters in Pregnant Women at the Three Trimesters
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Publication Date
Tue Jan 01 2013
Journal Name
J. Baghdad For Sci
Numerical Simulations of Imaging Extrasolar Planets using Circular and Square Apodize Apertures
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Numerical simulations are carried out to assess the quality of the circular and square apodize apertures in observing extrasolar planets. The logarithmic scale of the normalized point spread function of these apertures showed sharp decline in the radial frequency components reaching to 10-36 and 10-34 respectively and demonstrating promising results. This decline is associated with an increase in the full width of the point spread function. A trade off must be done between this full width and the radial frequency components to overcome the problem of imaging extrasolar planets.

Publication Date
Tue Mar 12 2024
Journal Name
Biomolecules
Limonene Exerts Anti-Inflammatory Effect on LPS-Induced Jejunal Injury in Mice by Inhibiting NF-κB/AP-1 Pathway
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The human gastrointestinal system is a complex ecosystem crucial for well-being. During sepsis-induced gut injury, the integrity of the intestinal barrier can be compromised. Lipopolysaccharide (LPS), an endotoxin from Gram-negative bacteria, disrupts the intestinal barrier, contributing to inflammation and various dysfunctions. The current study explores the protective effects of limonene, a natural compound with diverse biological properties, against LPS-induced jejunal injury in mice. Oral administration of limonene at dosages of 100 and 200 mg/kg was used in the LPS mouse model. The Murine Sepsis Score (MSS) was utilized to evaluate the severity of sepsis, while serum levels of urea and creatinine served as indicators of renal f

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Publication Date
Sun Apr 24 2022
Journal Name
Egyptian Journal Of Chemistry
A novel Tubular Electrochemical Reactor with a Spiral Design of Anode for Treatment of Petroleum Refinery Wastewater
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Publication Date
Wed Jun 01 2022
Journal Name
Journal Of Engineering
The Design and Simulation of a Novel Optical Adder Depending on Optical Tri-state Gates
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Essential approaches involving photons are among the most common uses of parallel optical computation due to their recent invention, ease of production, and low cost. As a result, most researchers have concentrated their efforts on it. The Basic Arithmetic Unit BAU is built using a three-step approach that uses optical gates with three states to configure the circuitry for addition, subtraction, and multiplication. This is a new optical computing method based on the usage of a radix of (2): a binary number with a signed-digit (BSD) system that includes the numbers -1, 0, and 1. Light with horizontal polarization (LHP) (↔), light with no intensity (LNI) (⥀), and light with vertical polarization (LVP) (↨) is represen

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