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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 Nov 01 2021
Journal Name
Journal Of Multidisciplinary Healthcare
Development and Initial Validation of Stigma Towards Healthcare Providers Working with COVID-19 Patients Scale (S19-HCPs)
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Publication Date
Sat Oct 01 2022
Journal Name
Advances In Structural Engineering
Experimental and FE analysis of composite RC beams with encased pultruded GFRP I-beam under static loads
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Encasing glass fiber reinforced polymer (GFRP) beam with reinforced concrete (RC) improves stability, prevents buckling of the web, and enhances the fire resistance efficiency. This paper provides experimental and numerical investigations on the flexural performance of RC specimens composite with encased pultruded GFRP I-sections. The effect of using shear studs to improve the composite interaction between the GFRP beam and concrete was explored. Three specimens were tested under three-point loading. The deformations, strains in the GFRP beams, and slippages between the GFRP beams and concrete were recorded. The embedded GFRP beam enhanced the peak loads by 65% and 51% for the composite specimens with and without shear connectors,

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Publication Date
Tue Jul 17 2018
Journal Name
Journal Of Global Pharma Technology
Preparation, Characterization and Biological Activity Studies of Some Metal Complexes with New Schiff Base for Trimethoprim Ligand
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A new ligand complexes have been synthesis from reaction of metal ions of MnII , CoII , NiII , CuII , ZnII , CdII and PdII with schiff base [(E)-1-((2-amino-5-(3, 4, 5-trimethoxybenzyl) pyrimidin-4-ylimino) methyl) naphthalen-2-ol [HL)]. The prepared [HL] was characterized by FT-IR, UV-Vis spectroscopy, 1H13CNMR spectra Mass spectra and melting point. The compounds were characterized by techniques UV-Vis and FT-IR spectral studies, micro analysis (C.H.N), determination of atomic absorption, chloride content, molar conductivity measurements, magnetic susceptibility and melting point. The ligand acts as a monobasic tridentate, coordinating through deprotonated phenolic O and azomethine N atoms. The compounds are neutral electrolytic in dimeth

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Publication Date
Fri Aug 07 2020
Journal Name
Key Engineering Materials
Compressive Strength and Shrinkage Behavior of Concrete Produced from Portland Limestone Cement with Water Absorption Polymer Balls
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From the sustainability point of view a combination of using water absorption polymer balls in concrete mix produce from Portland limestone cement (IL) is worth to be perceived. Compressive strength and drying shrinkage behavior for the mixes of concrete prepared by Ordinary Portland Cement (O.P.C) and Portland limestone cement (IL) were investigated in this research. Water absorbent polymer balls (WAPB) are innovative module in producing building materials due to the internal curing which eliminates autogenous shrinkage, enhances the strength at early age, improve the durability, give higher compressive strength at early age, and reduce the effect of insufficient external curing. Polymer balls (WAPB) had been used in the mixes of thi

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Publication Date
Sun Dec 05 2010
Journal Name
Baghdad Science Journal
Pre-Test Single and Double Stage Shrunken Estimators for the Mean of Normal Distribution with Known Variance
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This paper is concerned with pre-test single and double stage shrunken estimators for the mean (?) of normal distribution when a prior estimate (?0) of the actule value (?) is available, using specifying shrinkage weight factors ?(?) as well as pre-test region (R). Expressions for the Bias [B(?)], mean squared error [MSE(?)], Efficiency [EFF(?)] and Expected sample size [E(n/?)] of proposed estimators are derived. Numerical results and conclusions are drawn about selection different constants included in these expressions. Comparisons between suggested estimators, with respect to classical estimators in the sense of Bias and Relative Efficiency, are given. Furthermore, comparisons with the earlier existing works are drawn.

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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Engineering
MAGNETO HYDRODYNAMIC NATURAL CONVECTION FLOW ON A VERTICAL CYLINDER WITH A PRESENCE OF HEAT GENERATION AND RADIATION
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The present work investigates the effect of magneto – hydrodynamic (MHD) laminar natural convection flow on a vertical cylinder in presence of heat generation and radiation. The governing equations which used are Continuity, Momentum and Energy equations. These equations are transformed to dimensionless equations using Vorticity-Stream Function method and the resulting nonlinear system
of partial differential equations are then solved numerically using finite difference approximation. A thermal boundary condition of a constant wall temperature is considered. A computer program (Fortran 90) was built to calculate the rate of heat transfer in terms of local Nusselt number, total mean Nusselt number, velocity distribution as well as te

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Publication Date
Fri Jan 01 2021
Journal Name
Aip Conference Proceedings
Investigating the correlation of AE-index with different solar wind parameters during strong and severe geomagnetic storms
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Publication Date
Tue Jul 31 2012
Journal Name
Journal Of The College Of Education - University Of Tikrit
Synthesis, Spectroscopic and Biological Studies of some Metal Complexes with 1-phenyl-2(1-phenyl ethylidene) hydrozine.
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Publication Date
Tue Feb 04 2014
Journal Name
Al-mustansiriyah
Synthesis, Spectroscopic and Biological Studies of some Metal Complexes with 2, 4-dinitro-2-amino hydrozo benzene.
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Publication Date
Wed Oct 11 2023
Journal Name
Al-khwarizmi Engineering Journal
Baghdad's University Solar Power Potentials: An Exploration with PVsyst and Helioscope at Al-Khwarizmi College of Engineering
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Globally, buildings use about 40% of energy. Many elements, such as the physical properties of the structure, the efficiency of the cooling and heating systems, the activity of the occupants, and the building’s sustainability, affect the energy consumption of a building. It is really difficult to predict how much energy a building will need. To improve the building’s sustainability and create sustainable energy sources to reduce carbon dioxide emissions from fossil fuel combustion, estimating the building's energy use is necessary. This paper explains the energy consumed in the lecture building of the Al-Khwarizmi College of Engineering, University of Baghdad (UOB), Baghdad, Iraq. The weather data and the building construction informati

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