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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 31 2015
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Comparative Study of New Re-Ni-Mo/Al2o3 and Conventional Hydrodesulphurization Catalyst
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New types of hydrodesulfurization (HDS) catalyst Re-Ni-Mo/ γ-Al2O3 was prepared and tested separately with two prepared conventional HDS catalysts (Ni-Mo/ γ-Al2O3 and Co-Mo//γ-Al2O3) by using a pilot plant hydrotreatment unit. Activities of three prepared hydrodesulfurization catalysts were examined in hydrodesulfurization (HDS) of atmospheric gas oil at different temperatures 275 to 350 °C and LHSV 1 to 4 h-1, the reactions conducted under constant pressure 40 bar and H2/HC ratio 500 ml/ml .Moreover, the hydrogenation of aromatic (HAD) in gas oil has been studied. HDS was much improved by adding promoter Re to the Ni-Mo/Al2O3

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Publication Date
Wed May 24 2023
Journal Name
College Of Islamic Sciences
Manifestation, implicitness, and the interaction of Quranic discourse systems - a stylistic study
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Stylistics represents a modern approach in understanding the literary text through the linguistic patterns that form it. The distinctive phenomena that the text includes constitute special features in it. As well as exploring its aesthetic aspects through description and analysis at the same time. The close link between stylistics and linguistics made stylistics occupy a prominent place in modern literary criticism.
In this regard, we do not want to dwell on the different directions of stylistics. Rather, we will prolong the discussion in the study of the style as a (deviation. Aversion) from the original. Because this trend plays on the chord of the paradox between the surface structure and the deep structure, especially when the sur

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Publication Date
Thu Oct 01 2020
Journal Name
Journal Of Engineering
A Study of Fluctuation and Expansion Ratios for Gas-Solid Fluidized Columns
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The fluctuation and expansion ratios have been studied for cylindrical gas-solid fluidized columns by using air as fluidizing medium and Paracetamol as the bed material. The variables were the column diameter (0.0762, 0.15, and 0.18 m), static bed height (0.05, 0.07, and 0.09 m), and air velocity to several times of minimum fluidization velocity. The results showed that both the fluctuation and expansion ratios had a direct relation with air velocity and an inverse one with column diameter and static bed height. A good agreement was between the experimental results and the calculated values by using the correlation equations from the literature.

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Publication Date
Sun Feb 10 2019
Journal Name
Iraqi Journal Of Physics
Electrical and morphological study of thermally evaporated (Sb2S3)1-xSnx thin films
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(Sb2S3)1-xSnx thin films with different concentrations (0, 0.05 and
0.15) and thicknesses (300,500 and 700nm) have been deposited by
single source vacuum thermal evaporation onto glass substrates at
ambient temperature to study the effect of tin content, thickness and
on its structural morphology, and electrical properties. AFM study
revealed that microstructure parameters such as crystallite size, and
roughness found to depend upon deposition conditions. The DC
conductivity of the vacuum evaporated (Sb2S3)1-x Snx thin films was
measured in the temperature range (293-473)K and was found to
increase on order of magnitude with

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
Psychological Burnout for Teachers of Kindergarten Public and Private (A Contrastive Study)
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The psychological burnout is considered one of dangerous phenomenon’s which appeared in the 70s of the 20th century and suffered by most of the society classes. It is a term which the wide uses and various meaning like emotional, mental, and physical exhaustion and chronic weak exhaustion. The presented research aims t identify the psychological burnout as for the Kindergarten teacher and the differences significance according to the variations (Kindergarten type: private or govern mental). The research sample contains 400 female teachers divided to 170 governmental Kindergarten teachers and 230 private Kindergarten teachers. The researcher prepared a measurement method to measure the psychological burnout for those teachers after

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Publication Date
Sun Feb 20 2022
Journal Name
Papers In Physics
Electronic and optical properties of nickel-doped ceria: A computational modelling study
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Cerium oxide (CeO2), or ceria, has gained increasing interest owing to its excellent catalytic applications. Under the framework of density functional theory (DFT), this contribution demonstrates the eect that introducing the element nickel (Ni) into the ceria lattice has on its electronic, structural, and optical characteristics. Electronic density of states (DOSs) analysis shows that Ni integration leads to a shrinkage of Ce 4f states and improvement of Ni 3d states in the bottom of the conduction band. Furthermore, the calculated optical absorption spectra of an Ni-doped CeO2 system shifts towards longer visible light and infrared regions. Results indicate that Ni-doping a CeO2 system would result in a decrease of the band gap. Finally,

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Fabrication and characterization study of ZnTe/n-Si heterojunction solar cell application
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Publication Date
Mon Mar 20 2023
Journal Name
Liquid Crystals
Synthesis and study the mesomorphic behaviour of some new 1,3,4-thiadiazoline derivatives
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Investigation of mesomorphic properties of new 1,3,4-thiadiazolines (which are synthesised via many steps in Scheme 1) was carried out in this study. These compounds are designed to have a heterocyclic unit, a carboxylate linkage group and a polar ether chain at the end of the molecule adjacent to the benzene ring, which enhance the dipolar interactions forces (varied from one to eight carbons) to investigate the association properties of their phases. The structure of the target compounds and the intermediates were confirmed by 1H NMR, 13C NMR, mass and FTIR spectral techniques. Polarised microscopic studies revealed that all the compounds in the series exhibited enantiotropic liquid crystalline properties. This was further confirmed using

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Publication Date
Mon Mar 13 2017
Journal Name
Journal Of Baghdad College Of Dentistry
Comparative Study of The Amount of Apically Extrusion Of Debris During Root Canal Preparation Using Wave Oneâ„¢, Trushape 3Dâ„¢, Hyflexâ„¢ CM and One Shapeâ„¢ Instrumentation Systems (An In Vitro Study)
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Background: Many types of instruments and techniques are used in the instrumentation of the root canal system. These instruments and techniques may extrude debris beyond the apical foramen and may cause post-instrumentation complications. The aim of this study was to evaluate the amount of apically extruded debris resulted by using 4 types of nickel-titanium instruments (WaveOne, TRUShape 3D conforming files, Hyflex CM, and One Shape files) during endodontic instrumentation. Materials and methods: Forty freshly extracted human mandibular second premolar with straight canals and a single apex were collected for this study. All teeth were cut to similar lengths. Pre-weighted glass vials were used as collecting containers. Samples were randoml

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Publication Date
Thu Dec 01 2016
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
MORPHOLOGICAL AND HISTOCHEMICAL STUDY OF HARDERIAN GLAND OF DOMESTIC PIGEON (COLUMBA LIVIA DOMESTICA)
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    The aim of this work is to study the histological and histochemical structure of the Harderian gland in indigenous pigeons. Samples were obtained from 10 males and 10 females of adult healthy pigeons. Hematoxylin and eosin, Alcian blue (pH 2.5), periodic acid-Schiff and promo phenol blue, stains were used for paraffin section examination. The gland was teardrop like in shape, light brown to pink in color, capsulated with thin connective tissue. It was multilobular compound acinotubular in structure and lined by columnar epithelial cells. Lymphocyte, plasma cells and plasma cells with Russell bodies were present underneath the epithelia of central collecting duct and around the secretory unite. Histochemically; the

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