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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 Jan 01 2024
Journal Name
The Scientific World Journal
Mathematical Modeling and Experimental Investigation of the Dynamic Response for an Annular Circular Plate Made of Glass/Polyester Composite Under Different Boundary Conditions
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Fiber‐reinforced elastic laminated composites are extensively used in several domains owing to their high specific stiffness and strength and low specific density. Several studies were performed to ascertain the factors that affect the composite plates’ dynamic properties. This study aims to derive a mathematical model for the dynamic response of the processed composite material in the form of an annular circular shape made of polyester/E‐glass composite. The mathematical model was developed based on modified classical annular circular plate theory under dynamic loading, and all its formulas were solved using MATLAB 2023. The mathematical model was also verified with real experimental work involving the vibration test of the f

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Publication Date
Tue Jun 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
Evaluating the effects of reservoir level and foundation depth on the dynamic behaviour of a rockfill dam using three-dimensional finite elements modelling
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Abstract<p>This paper presents a three-dimensional Dynamic analysis of a rockfill dam with different foundation depths by considering the dam connection with both the reservoir bed and water. ANSYS was used to develop the three-dimensional Finite Element (FE) model of the rockfill dam. The essential objective of this study is the discussion of the effects of different foundation depths on the Dynamic behaviour of an embanked dam. Four foundation depths were investigated. They are the dam without foundation (fixed base), and three different depths of the foundation. Taking into consideration the changing of upstream water level, the empty, minimum, and maximum water levels, the results of the three-dimensional F</p> ... Show More
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Publication Date
Sat Apr 01 2023
Journal Name
Baghdad Science Journal
Synthesis, Spectroscopy of New Lanthanide Complexes with Schiff Base Derived From (4-Antipyrinecarboxaldehyde with Ethylene Di-Amine) and Study the Bioactivity
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The study involved preparing a new compound by combining Schiff bases generated from compounds for antipyrine, including lanthanide ions (lanthanum, neodymium, erbium, gadolinium, and dysprosium). The preparation of the ligand from condensation reactions (4-antipyrinecarboxaldehyde with ethylene di-amine) at room temperature, and was characterization using spectroscopic and analytical studies ( FT-IR, UV-visible spectra, 1H-NMR, mass spectrometry, (C.H.N.O), thermogravimetric analysis (TGA), in addition to the magnetic susceptibility and conductivity measurement of the synthesis complexes, among the results we obtained from the tests, we showed that the ligand behaves with the (triple Valence) lanthanide ions, the multidentate

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Publication Date
Fri Apr 01 2022
Journal Name
Baghdad Science Journal
Colistin as A Good Monotherapy to Restrain the Pathogenicity of Acinetobacter baumannii In vivo and In vitro
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        Acinetobacter baumannii  (A. baumannii) is a major opportunistic nosocomial pathogen, mostly resistant to several groups of antibiotics. Colistin is now used as a last-line treatment for isolates that are highly resistant. The purpose of this study is to identify the importance of LptD; which is involved in the translocation of LPS from the inner membrane to the outer membrane in compartment with LptA and LptC of A. baumannii and its indispensable role as a virulence factor, and the efficiency of colistin as a monotherapy. In the current research, two isolates of A.baumannii were used, the local isolate HHR1 isolated from urine sample and the global strain ATCC 17904, and three antibiot

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Publication Date
Fri Jul 01 2011
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
CONTRACAECUMRUDOLPHII HARTWICH, 1964 (NEMATODA: ANISAKIDAE) IN THE CORMORANT PHALACROCORAXCARBO (LINNAEUS, 1758) WINTERING IN BAGHDAD AREA: A NEW HOST RECORD IN IRAQ
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The ascaroid nematode Contracaecum rudolphii was recovered in large numbers from the
digestive tract of Phalacrocorax carbo collected in Baghdad area, Central Iraq. The infection
rates of the two sexes of the bird and some meristic and morphometric characters of the
parasite that allowed species determination of the nematode Contracaecum rudolphii were
discussed. This finding represents a new host record for this nematode in Iraq.

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Publication Date
Wed Jun 29 2022
Journal Name
Journal Of The College Of Education For Women
Gender and Urban Studies as an Interactive Approach and Integrated Curriculum
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The integration of gender in urban studies is considered a goal and objective to build a society characterized by justice and equality. It further allows all its residents to enjoy the opportunities to live in a safe urban life. Based on the that, the limitations of the research and its field of interest related to the relationship between gender and urban studies have become clear. The insufficient knowledge in this regard considers gender as a concept that does not exist in itself, but rather overlaps and intersects with several concepts and studies, including urban studies. Thus, it has become necessary to adopt a descriptive methodology that helps reach a theoretical framework to explain the beginnings of such an interaction and inte

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Publication Date
Thu Mar 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
The Effect of Addition of Combination of Plasma Treated Polyester and Polyamide Fibers on Surface Roughness and Some Mechanical Properties of Heat Cured Acrylic Resin
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Background: Poly (methyl methacrylate) has several disadvantages (poor mechanical properties) like impact and transverse strength. In order to overcome these disadvantages, several methods were used to strengthen the acrylic resin by using different fibers or fillers. This study was conducted to evaluate the effect of Plasma treatment of the fiber on mechanical properties Poly (methyl methacrylate) denture base material. Materials and methods: Specimens were prepared from poly methyl metha acrylic (PMMA) divided according to present of fiber into 4 groups (first group without fiber as control group, second group with Plasma treated polyester fibers, third group with Plasma treated polyamide fibers and fourth group Plasma treated combination

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Publication Date
Thu Mar 01 2018
Journal Name
Journal Of Baghdad College Of Dentistry
The Effect of Addition of Combination of Plasma Treated Polyester and Polyamide Fibers on Surface Roughness and Some Mechanical Properties of Heat Cured Acrylic Resin
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Publication Date
Mon Aug 01 2022
Journal Name
Monatshefte Für Chemie - Chemical Monthly
Al-, Ga-, and In-decorated BP nanotubes as chemical sensors for 2-chloroethanol
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B3LYP density functional is utilized for probing the effect of decorating Al, Ga, and In on the sensing performance of a boron phosphide nanotube (BPNT) in detecting the 2-chloroethanol (CHE) molecule. We predict that the interaction of pure BPNT with CHE is physisorption, and the sensing response (SR) of BPNT is approximately 6.3. The adsorption energy of CHE is about − 26.3 to − 91.1, − 96.6, and − 100.3 kJ/mol, when the Al, Ga, and In metals are decorated on the BPNT surface, respectively. This indicates that the decorated metals significantly strength the interaction. Also, the corresponding SR meaningfully rises to 19.4, 41.0, and 93.4, indicating that by increasing the atomic number of metals, the sensitivity i

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Publication Date
Sat Aug 10 2024
Journal Name
Full Text Book Of Istanbul Congress 7
NARRATIVE TECHNIQUES AND THEIR APPLICATIONS IN ANDALUSIAN MAQAMAT/ EID MAQAMAT AS AN EXAMPLE
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