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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
Thu Dec 01 2011
Journal Name
Swarm And Evolutionary Computation
Energy-aware evolutionary routing protocol for dynamic clustering of wireless sensor networks
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Publication Date
Mon Oct 01 2012
Journal Name
Journal Of Engineering
Prediction of Smear Effect on the Bearing Capacity of Driven Piles
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This paper deals with prediction the effect of soil re-moulding (smear) on the ultimate bearing capacity of driven piles. The proposed method based on detecting the decrease in ultimate bearing capacity of the pile shaft (excluding the share of pile tip) after sliding downward. This was done via conducting an experimental study on three installed R.C piles in a sandy clayey silt soil. The piles were installed so that a gap space is left between its tip and the base of borehole. The piles were tested for ultimate bearing capacity according to ASTM D1143 in three stages. Between each two stages the pile was jacked inside the borehole until a sliding of about 200mm is achieved to simulate the soil re-moulding due to actual pile driving. The re

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Publication Date
Sat Oct 06 2012
Journal Name
Journal Of Engineering
Prediction of Smear Effect on the Bearing Capacity of Driven Piles
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Publication Date
Sat Jul 22 2023
Journal Name
Journal Of Engineering
Prediction of Smear Effect on the Bearing Capacity of Driven Piles
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This paper deals with prediction the effect of soil remoulding (smear) on the ultimate bearing capacity of driven piles. The proposed method based on detecting the decrease in ultimate bearing capacity of the pile shaft (excluding the share of pile tip) after sliding downward. This was done via conducting an experimental study on three installed R.C piles in a sandy clayey silt soil. The piles were installed so that a gap space is left between its tip and the base of borehole. The piles were tested for ultimate bearing capacity
according to ASTM D1143 in three stages. Between each two stages the pile was jacked inside the borehole until a sliding of about 200mm is achieved to simulate the soil remoulding due to actual pile driving. T

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Publication Date
Mon Jan 29 2018
Journal Name
Environmental Earth Sciences
A preliminary assessment of the geochemical factors affecting groundwater and surface water quality around the rural communities in Al-Anbar, Western Desert of Iraq
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Publication Date
Sun Jan 01 2023
Journal Name
The Egyptian Journal Of Hospital Medicine
Effect of Good Hygiene Practices on E. coli O157:H7 Contamination in Some Al-‎Karkh Area Restaurants, Baghdad, Iraq
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Publication Date
Wed Jan 31 2024
Journal Name
Iraqi Geological Journal
Identification of Lateritic Nickel Deposits Potential in the Kokoe Area, Kabaena Island, Central Buton Regency, Southeast Sulawesi Province, Indonesia
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The study is situated in the Kokoe Region of Central Buton Regency, Southeast Sulawesi, specifically in the southern part of Kabaena Island. Its primary objective is to assess the potential of nickel laterite in the designated area. The research methodology involved microscopic analysis of bedrock using a polarizing microscope, examining the drilling data, including logging descriptions, and utilizing XRF geochemical analysis (Ni, Fe, Al2O3, Co, Mg, and SiO2) from 32 drilling sites. Both elementary grade and laterite profiles were visualized using Strater 5 software to simplify the representation of laterite profiles. Petrographic analysis divided the bedrock into two lithological units: serpentinized lherzolite and serpentinite. Th

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Publication Date
Wed Nov 07 2018
Journal Name
Journal Of Education And Scientific Studies
Synthesis and Characterization of Schiff Base Metal Complexes Derived from Trimethoprim and mixed ligands with 8-hydroxy quinolone and study biologically activity
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Schiff base obtained from the reaction (Trimethoprim) with (sodiumpyruvate ) to produce the ligand [NaL], the reaction was carried out in methanol as a solvent under reflux. The prepared ligand [NaL] was characterized by FT-IR, UV-Vis spectroscopy, 1H,13C-NMR spectra, mass spectra, and melting point.A new mixed ligand complexes have been prepared between ( 8- hydroxyquinolone) and the ligand [NaL] withMn(II).Co(II),Ni(II),Cu(II), (Zn(II) ,(Cd(II)and Pd(II). All the complexes were characterized by spectroscopic methods (FT-IR, UV-Vis spectroscopy), chloride content and melting point ,molar conductance and magnetic susceptibility.These measure- ments showed octahedral geometry around(,Mn2+, Co2+, Ni2+, Cu2+, Zn2+ and Cd2+) ions and square pla

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Publication Date
Thu Jun 30 2011
Journal Name
J Bagh College Dentistry
Comparison of the effect of stannous fluoride and sodium fluoride on surface roughness of Silorane and methacrylate based restorative material using light polarizing microscope
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Background: The high reactivity of hydrogen peroxide used in bleaching agents have raised important questions on their potential adverse effects on physical properties of restorative materials. The purpose of this in vitro study was to evaluate the effect of in-office bleaching agents on the microhardness of a new Silorane-based restorative material in comparison to methacrylate-based restorative material. Materials and method: Forty specimens of Filtek™ P90 (3M ESPE,USA) and Filtek™ Supreme XT (3M ESPE, USA) of (8mm diameter and 3m height) were prepared. All specimens were polished with Sof-Lex disks (3M ESPE, USA). All samples were rinsed and stored in incubator 37˚C for 24 hours in DDW. Ten sample of each material were subjected to

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Publication Date
Fri Apr 30 2021
Journal Name
Egyptian Journal Of Chemistry
Indirect Spectrophotometric Determination of Mebendazole Using NBromosuccinimide as An Oxidant and Tartarazine Dye as Analytical Reagent
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A simple indirect spectrophotometric method for determination of mebendazol in pure and pharmaceutical formulation was presented in this study. UV-Visible spectrophotometry using the optimal conditions was developed for determination of mebendazole in pure drug and different preparation samples. The method is based on the oxidation of drug by nbromosuccinimide with hydrochloric acid and the left amount of oxidizing agent was determined by the reaction with tartarazine and the absorbance was measured at 428 nm. Calibration curves were linear in the range of 5 to 30 µg.mL-1 with molar absorptivity 8437.2 L.mol-1 .cm-1 . The limits of detection and quantification were determined and found to be 0.7770 µg.mL-1 and 2.3400 µg.mL-1 respec

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