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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 Jul 31 2023
Journal Name
Pakistan Heart Journal
The Effects of Planned Program on Nurses' Practices for Intramuscular Injection Among Pediatric
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Publication Date
Tue Jan 08 2013
Journal Name
Arabian Journal Of Geosciences
Petroleum geochemistry of oil samples from shallow boreholes at Sakran site, western Iraq
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Publication Date
Wed Jan 01 2014
Journal Name
American Journal Of Mathematics And Statistics
Preliminary Test Single Stage Shrinkage Estimator for the Scale Parameter of Gamma Distribution
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Publication Date
Wed Feb 20 2019
Journal Name
Iraqi Journal Of Physics
Calculation the optical energy band gap of LR115 SSNTD irradiated by α particle
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The effect of α-particle irradiation on the optical absorption in nuclear track detectors (LR115) has been studied. These detectors have been irradiated with different doses. The optical absorption has been measured using the ultraviolet-visible (UV-1100) spectroscopy, that irradiation results in shifting the peaks of the optical absorption. The values of Urbach energy have been calculated from the position of steady-state optical band gap energy, for a standard sample which was unirradiated with indirect influence, has been found 1.9 eV  whereas its value after irradiation 1.98 eV. In case of the direct influence, it is found to be, respectively, before irradiation 1.98 eV and after irradiation 2.05 eV. From these results, we can

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Publication Date
Thu Feb 13 2020
Journal Name
Thesis
IMPLICATION OF GEOMECHANICAL EVALUATION ON TIGHT RESERVOIR DEVELOPMENT / SADI RESERVOIR HALFAYA OIL FIELD
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IMPLICATION OF GEOMECHANICAL EVALUATION ON TIGHT RESERVOIR DEVELOPMENT / SADI RESERVOIR HALFAYA OIL FIELD

Publication Date
Sat Jan 01 2011
Journal Name
Journal Of Engineering
TREATMENT OF A HIGH STRENGTH ACIDIC INDUSTRIAL CHEMICAL WASTEWATER USING EXPANDED BED ADSORBER
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Treatment of a high strength acidic industrial wastewater was attempted by activated carbon
adsorption to evaluate the feasibility of yielding effluents of reusable qualities. The experimental
methods which were employed in this investigation included batch and column studies. The
former was used to evaluate the rate and equilibrium of carbon adsorption, while the latter was
used to determine treatment efficiencies and performance characteristics. Fixed bed and expanded
bed adsorbers were constructed in the column studies. In this study, the adsorption behavior of acetic acid onto activated carbon was examined as a function of the concentration of the adsorbate, contact time and adsorbent dosage. The adsorption data was mo

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Publication Date
Wed Oct 15 2025
Journal Name
Mustansiriya Medical Journal
Dermatological Diseases among children Attending Al-Yarmouk Teaching Hospital-Outpatient Department of Dermatology
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Publication Date
Wed Jan 20 2021
Journal Name
Earth And Environmental Science
Time Dependent Behavior of Engineered Cementitious Composite Concrete Produced from Portland Limestone Cement
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Conventional concretes are nearly unbendable, and just 0.1 percent of strain potential makes them incredibly brittle and stiff. This absence of bendability is a significant cause of strain failure and has been a guiding force in the production of an elegant substance, bendable concrete, also known as engineered cement composites, abbreviated as ECC. This type of concrete is capable of displaying dramatically increased flexibility. ECC is reinforced with micromechanical polymer fibers. ECC usually uses a 2 percent volume of small, disconnected fibers. Thus, bendable concrete deforms but without breaking any further than conventional concrete. This research aims to involve this type of concrete, bendable concrete, that will give solut

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Adsorption of Hydrogen Sulphide on the Zeolite type A Synthezied from Iraqi Kaoline
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Three types of zeolite A were prepared from Iraqi kaoline which are 3A, 4A and 5A by ion exchange method .They were characterized by XRD and atomic absorption techniques .They were used as adsorbents to examine their applicability for H2S adsorption .The adsorption process was performed in a static form and constant volume system which constructed from stainless steel .The effect of zeolite type and temperature on the adsorption properties of H2S at -5 , 25 and 55 oC was studied .The zeolite type 5A has the highest adsorption value (79.384 µmol/g ) and the three types may be arranged in a sequence toward H2S adsorption as 5 A> 4A>3A .The amount of H2S adsorbed increased as temperature decreased from 55 to -5 for all samples. Langmuir , Fre

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Publication Date
Sun Mar 01 2009
Journal Name
Csasc English Ver., 4th Scientific Conference; College Of Science; Babylon University
Effect of NaCl on the cresyl violet( CV) –sodium dodecyl sulphate (SDS) complex
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Abstract: In this research we study the of added NaCl with concentration (0.2, 0.02)M on the spectral of cationically charged dye (cresyl violet) and anionically charged surfactant (sodium dodecyl sulphate) with different concentration, the result show two peaks appearance the first attributed to micelle and the other formation of dye surfactant complex, in addition to the increase in the quantum efficiency of emission spectrum and shifted toward long wavelength (λmax=692.5nm-626nm).

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