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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
Tue Jan 01 2013
Journal Name
Iraqi Journal Of Physics
Describing the Wavefront Aberrations of the Hexagonal Aperture Using Modified Zernike Polynomials
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n Segmented Optical Telescope (NGST) with hexagonal segment of spherical primary mirror can provide a 3 arc minutes field of view. Extremely Large Telescopes (ELT) in the 100m dimension would have such unprecedented scientific effectiveness that their construction would constitute a milestone comparable to that of the invention of the telescope itself and provide a truly revolutionary insight into the universe. The scientific case and the conceptual feasibility of giant filled aperture telescopes was our interested. Investigating the requirements of these imply for possible technical options in the case of a 100m telescope. For this telescope the considerable interest is the correction of the optical aberrations for the coming wavefront, th

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Publication Date
Sat Sep 02 2017
Journal Name
International Journal Of Science And Research (ijsr)
Experimental Investigation on Rheological Characterization of ecovio® F Film C2203biopolymer Melts
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Publication Date
Sat Aug 31 2019
Journal Name
Iraqi Journal Of Physics
Nuclear Structure Investigation of Some Ni-Isotopes Using Skyrme-Hartree-Fock Method
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     The nuclear ground-state structure of some Nickel (58-66Ni) isotopes has been investigated within the framework of the mean field approach using the self-consist Hartree-Fock calculations (HF) including the effective interactions of Skyrme. The Skyrme parameterizations SKM, SKM*, SI, SIII, SKO, SKE, SLY4, SKxs15, SKxs20 and SKxs25 have been utilized with HF method to study the nuclear ground state charge, mass, neutron and proton densities with the corresponding root mean square radii, charge form factors, binding energies and neutron skin thickness. The deduced results led to specifying one set or more of Skyrme parameterizations that used to achieve the best agreement with the available experimental

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Publication Date
Wed Jan 01 2014
Journal Name
Our Dermatology Online
Treatment of active acne vulgaris by chemical peeling using 88% lactic acid
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KE Sharquie, AA Noaimi, EA Al-Janabi, Our Dermatology Online, 2014 - Cited by 11

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Publication Date
Mon Sep 03 2012
Journal Name
The International Archives Of The Photogrammetry, Remote Sensing And Spatial Information Sciences
CALIBRATION OF FULL-WAVEFORM ALS DATA BASED ON ROBUST INCIDENCE ANGLE ESTIMATION
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Abstract. Full-waveform airborne laser scanning data has shown its potential to enhance available segmentation and classification approaches through the additional information it can provide. However, this additional information is unable to directly provide a valid physical representation of surface features due to many variables affecting the backscattered energy during travel between the sensor and the target. Effectively, this delivers a mis-match between signals from overlapping flightlines. Therefore direct use of this information is not recommended without the adoption of a comprehensive radiometric calibration strategy that accounts for all these effects. This paper presents a practical and reliable radiometric calibration r

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Publication Date
Wed Jan 01 2020
Journal Name
Methods And Objects Of Chemical Analysis
Predicting The Composition Of Qurna Crude Oil Fraction By Ternary Composition Diagram
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With a goal to identify, and ultimately removing from the oil fraction, the carcinogenic components, an oil fraction oil has been analyzed into a main three hydrocarbon groups, paraffins, aromatics, and polycyclic saturates. A multi-stage adsorption apparatus has been used. Four units of 300 g alumina each seems to be sufficient for removing the polynuclear aromatics from 75 g of an oil fraction boiling between 365-375 °C from Qurna crude oil. The usefulness of the ternary diagram for analyzing the oil fraction to the three hydrocarbons groups has been studied and verified. An experimentally based linear relationship of density and refractive index was established to enable of identifying the composition of an oil fraction using th

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Publication Date
Wed Sep 30 2020
Journal Name
Association Of Arab Universities Journal Of Engineering Sciences
Estimation of Minimum Miscibility Pressure for Hydrocarbon Gas Injection Based on EOS
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The important parameter used for determining the probable application of miscible displacement is the MMP (minimum miscibility pressure). In enhanced oil recovery, the injection of hydrocarbon gases can be a highly efficient method to improve the productivity of the well especially if miscibility developed through the displacement process. There are a lot of experiments for measuring the value of the miscibility pressure, but they are expensive and take a lot of time, so it's better to use the mathematical equations because of it inexpensive and fast. This study focused on calculating MMP required to inject hydrocarbon gases into two reservoirs namely Sadi and Tanomaa/ East Baghdad field. Modified Peng Robenson Equation of State was

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
The chronic effects of salinity on the Crustacean Moina affinis Birge (1893)
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Thi s study included the effect of chronic exposure of di fferent concentrations of Nan on the biology of fresh water zroDplonk ton species Moina 41.112' ( Cladcxe'ra The concentrations used for chronic exposure were 03, 0.75. 1 960 to investigate iI effects on the life cycle and la lables of this species after exposure period and the range of this exposure effects on the rate of expectation for further life, also the effect of salinity on reproduotive parameters was studied which included average of total number of eggs and young produced, volume clutch's (6.95. indiclutch for control group , 14.516 indi clutch for 0.596a ,3_65 ind./ clutch for (175 5(.. and 03 Ind} cruel] for 1960) and number of Clutch's (5.5 clutch/ female for control gr

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Publication Date
Mon Jan 02 2023
Journal Name
International Journal Of Nonlinear Analysis And Applications
Diagnostic COVID-19 based on chest imaging of COVID-19: A survey
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Publication Date
Mon Jan 01 2018
Journal Name
International Journal Of Surgery Open
Does preoperative magnetic resonant cholangiopancreatography (MRCP), improve the safety of laparoscopic cholecystectomy?
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