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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 Jun 01 2014
Journal Name
Baghdad Science Journal
Study of Fatigue and Bending Properties For Epoxy / Kevlar - Glass Fibers and Hybrid Composite
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In this research a study of the effect of quality, sequential and directional layers for three types of fibers are:(Kevlar fibers-49 woven roving and E- glass fiber woven roving and random) on the fatigue property using epoxy as matrix. The test specimens were prepared by hand lay-up method the epoxy resin used as a matrix type (Quick mast 105) in prepared material composit . Sinusoidal wave which is formed of variable stress amplitudes at 15 Hz cycles was employed in the fatigue test ( 10 mm )and (15mm) value 0f deflection arrival to numbers of cycle failure limit, by rotary bending method by ( S-N) curves this curves has been determined ( life , limit and fa

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Cu(I)-Folic Acid Complex A Theoretical and Experimental Study
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Copper (I) complex containing folic acid ligand was prepared and characterized on the basis of metal analyses, UV-VIS, FTIR spectroscopies and magnetic susceptibility. The density functional theory (DFT) as molecular modeling calculations was used to determine the donor atoms of folic acid ligand which appear clearly at oxygen atoms binding to hydrogen. Detection of donation sights is supported by theoretical parameters such as geometry, mulliken population, mulliken charge and HOMO-LUMO gap obtained by DFT calculations.

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Publication Date
Sat Feb 09 2019
Journal Name
Journal Of The College Of Education For Women
Comparative Study of Image Denoising Using Wavelet Transforms and Optimal Threshold and Neighbouring Window
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NeighShrink is an efficient image denoising algorithm based on the discrete wavelet
transform (DWT). Its disadvantage is to use a suboptimal universal threshold and identical
neighbouring window size in all wavelet subbands. Dengwen and Wengang proposed an
improved method, which can determine an optimal threshold and neighbouring window size
for every subband by the Stein’s unbiased risk estimate (SURE). Its denoising performance is
considerably superior to NeighShrink and also outperforms SURE-LET, which is an up-todate
denoising algorithm based on the SURE. In this paper different wavelet transform
families are used with this improved method, the results show that Haar wavelet has the
lowest performance among

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Publication Date
Sat Jan 09 2016
Journal Name
World Journal Of Experimental Biosciences
Comparative study of oral bacterial composition and neutrophil count between smokers and non-smokers
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Publication Date
Sun Dec 31 2017
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Study and Analysis of Concentric Shell and Double Tube Heat Exchanger Using Tio2 Nanofluid
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In this paper, nanofluid of TiO2/water of concentrations of 0.002% and 0.004% volume was used. This nanofluid was flowing through heat exchanger of shell and concentric double tubes with counter current flow to the hot oil. The thermal conductivity of nanofluid is enhanced with increasing concentrations of the TiO2, this increment was by 19% and 16.5% for 0.004% and 0.002% volume respectively relative to the base fluid (water). Also the heat transfer coefficient of the nanofluid is increased as Reynold's number and nanofluid concentrations increased too. The heat transfer coefficient is increased by 66% and 49% for 0.004% and 0.002% volume respectively relative to the base fluid. This study showed that the friction

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Publication Date
Tue Oct 02 2018
Journal Name
Iraqi Journal Of Physics
Preparation of unsaturated polyester/nano ceramic composite and study electric, thermal and mechanical properties
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The composites were manufactured and study the effect of addition of filler (nanoparticles SiO2 treated with silane) at different weight ratios (1, 2, 3, 4 and 5) %, on electrical, mechanical and thermal properties. Materials were mixed with each other using an ultrasound, and then pour the mixture into the molds to suit all measurements. The electrical characteristics were studied within a range of frequencies (50-1M) Hz at room temperature, where the best results were shown at the fill ratio (1%), and thermal properties at (X=3 %), the mechanical properties at the filler ratio (2%).

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Publication Date
Tue Aug 01 2023
Journal Name
Chemical Engineering Research And Design
Improvements in hydrogen evolution through a new design of coupling inexpensive nanocomposite electrocatalysts driven by high-voltage electrolysis
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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
The design of the scene according to the interactive theory in the Iraqi theater show: دريد هاشم شكور
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The theater has live foundations that interact with all symbols and signs. It has never been far from these innovations and developments in the manner of dealing with those symbols and how and the extent of their effects on society through the world of technology because the theatrical performance contributes to its structure, a technique that is employed by designers in various technologies such as ( Music, lighting and sound effects engineer, as well as fashion designer, architecture, and modeling designer). The theater today also relied on various interactive techniques represented in the use of body language and a sign in order to communicate the meaning by forming movements, singing and dancing in order for the recipient to interact

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Publication Date
Wed Nov 14 2018
Journal Name
Journal Of Radioanalytical And Nuclear Chemistry
Prostate tumor therapy advances in nuclear medicine: green nanotechnology toward the design of tumor specific radioactive gold nanoparticles
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We report herein an innovative approach to prostate tumor therapy using tumor specific radioactive gold nanoparticles (198Au) functionalized with Mangiferin (MGF). Production and full characterization of MGF-198AuNPs are described. In vivo therapeutic efficacy of MGF-198AuNPs, through intratumoral delivery, in SCID mice bearing prostate tumor xenografts are described. Singular doses of the nano-radiopharmaceutical (MGF-198AuNPs) resulted in over 85% reduction of tumor volume as compared to untreated control groups. The excellent anti-tumor efficacy of MGF-198AuNPs are attributed to the retention of over 90% of the injected dose within tumors for long periods of time. The retention of MGF-198AuNPs is also rationalized in terms of the higher

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Publication Date
Wed Mar 24 2021
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Study of Epstein - Barr virus Infection in Relation to the Immunohistochemical Expression of Bcl-2 gene in Tissues of Patients with Adenocarcinoma of the Colon
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Background: EBV infection in tissue micro-environment is challenged by the precisely regulated survivaland apoptosis mechanisms. Abnormal bcl-2 proto-oncogene expression in colonic carcinomas allowsaccumulation and propagation of these genetically altered cells.Objective: To analyze the relevant concordance of BCL-2 gene , EBNA1 s and LMP-1-EBV expression inissues from a group of Iraqi patients with colonic adenocarcinomas.Patients and Methods: One hundred (100) tissue biopsies, belonged to (40) patients with colorectalcancers, (40) patients with benign colon tumors, and (20) apparently normal colorectal control tissues,were enrolled in this study. The detection of EBNA1 s and LMP-1-EBV as well as BCL-2 was done byimmunohistochemist

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