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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 Sep 01 2024
Journal Name
Polish Journal Of Chemical Technology
Preparation of nano SnO<sub>2</sub>-Sb<sub>2</sub>O<sub>3</sub> composite electrode by cathodic deposition for the elimination of phenol by Sonoelectrochemical oxidation
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The preparation of composite metal oxide to attain high efficiency in removing phenol from wastewater has a great concern. In the present study, the focus would be on adopting antimony-tin oxide coating onto graphite substrates instead of titanium; besides the effect of SbCl3 concentration on the SnO2-Sb2O3 composite would be examined. The performance of this composite electrode as the working electrode in the removal of phenol by sonoelectrochemical oxidation will be studied. The antimony-tin dioxide composite electrode was prepared by cathodic deposition with SnCl2 . 2H2O solution in a mixture of HNO3 and NaNO3, with different concentrations of SbCl3. The SnO2-Sb2O3 deposit layer’s structure and morphology were examined and the 4 g/l Sb

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Publication Date
Fri Nov 02 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Validity of Testicular Biopsy Among Azoospermic Patients Prior to Intracytoplasmic Sperm Injection
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Objective: To evaluate the clinical significance of open diagnostic testicular biopsy as prognostic predictor of
successful sperm retrieval among azoospermic infertile patients.
Design: Prospective study.
Setting: Infertility clinic and assisted reproduction unit at the institute of embryo research and infertility
treatment, Baghdad University.
Patients: Sixty infertile azoospermic patients.
Intervention: Pieces of testicular tissue taking during open diagnostic multiple bilateral testicular biopsies was
prepared for histological examination and grouped according to well-defined histopathological patterns.
Measurement of testicular size and serum reproductive hormones (FSH, LH, Testosterone, and PRL) were done

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Publication Date
Sun Mar 07 2010
Journal Name
Baghdad Science Journal
The Electro-Excitation Form Factors for Low-Lying States of 7Li Nucleus
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The transverse electron scattering form factors have been studied for low –lying excited states of 7Li nucleus. These states are specified by J? T= (0.478MeV), (4.63MeV) and (6.68MeV). The transitions to these states are taking place by both isoscalar and isovector components. These form factors have been analyzed in the framework of the multi-nucleon configuration mixing of harmonic oscillator shell model with size parameter brms=1.74fm. The universal two-body of Cohen-Kurath is used to generate the 1p-shell wave functions. The core polarization effects are included in the calculations through effective g-factors and resolved many discrepancies with experiments. A higher configuration effect outside the 1p-shell model space, such

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Publication Date
Mon Aug 01 2022
Journal Name
International Journal Of Nonlinear Analysis And Applications
comparing three estimators of fuzzy reliability for one scale parameter rayleigh distribution
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Statistical methods and statistical decisions making were used to arrange and analyze the primary data to get norms which are used with Geographic Information Systems (GIS) and spatial analysis programs to identify the animals production and poultry units in strategic nutrition channels, also the priorities of food insecurity through the local production and import when there is no capacity for production. The poultry production is one of the most important commodities that satisfy human body protein requirements, also the most important criteria to measure the development and prosperity of nations. The poultry fields of Babylon Governorate are located in Abi Ghareg and Al_Kifil centers according to many criteria or factors such as the popu

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Publication Date
Sat Mar 31 2018
Journal Name
Journal Of Engineering
Estimation of Minimum Miscibility Pressure for 〖CO〗_2 Flood Based on EOS
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CO2 Gas is considered one of the unfavorable gases and it causes great air pollution. It’s possible to decrease this pollution by injecting  gas in the oil reservoirs to provide a good miscibility and to increase the oil recovery factor. MMP was estimated by Peng Robinson equation of state (PR-EOS). South Rumila-63 (SULIAY) is involved for which the miscible displacement by  is achievable based on the standard criteria for success EOR processes. A PVT report was available for the reservoir under study. It contains deferential liberation (DL) and constant composition expansion (CCE) tests.  PVTi software is one of the (Eclipse V.2010) software’s packages, it has been used to achieve the goal.  Many trials have been done to ma

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Publication Date
Sun Feb 03 2019
Journal Name
Journal Of The College Of Education For Women
Originations for Teaching Physics at Secondary Stage main of the Educational Aims
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Origination for Teaching Physics at Secondary Stage main of the Educational Aims

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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 Oct 03 2016
Journal Name
Applied Research Journal
DETERMINATION OF THE GEOID HEIGHT (GEOID UNDULATION) BY USING MODERN SURVEYING TECHNOLOGIES
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In this work, a large part of Baghdad University campus has been selected. The determination of Geoidal height for the local area requires Ground Control Points which both Ellipsoidal and Orthometric heights are known to compute the difference between them. The first step of the leveling process began by selected the Ground Control Points (GCPs) around the area of the work, and then divided them into two groups of the network traverse stations. They were leveled and adjusted depend on the number of the Bench Marks (B.M.s). Total Station TS (Nikon Nivo 5C) and Global Positioning System (GPS-Garmin 78 map) are used to do this application. The aim of the proposed work was to determine the height of the Geoid surface in the study area. The Geoi

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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
Sat Jun 01 2013
Journal Name
Nahrain University, College Of Engineering Journal
Planned Reliability Improvement Calculation of Iraqi Super Grid Applying Fuzzy Logic Method
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Reliability is an essential measure and important component of all power system planning and operation procedures. It is one of the key design factors when designing complex, critical and expensive systems. This paper presents a fuzzy logic approach for reliability improvement planning purposes. Evaluating the reliability of the complex and large planned Iraqi super grid ;as Al- Khairat generating station with its tie set is intended to be compact to that grid; and determination of the given reliability improvement project are the major goals of the paper. Results show that the Iraqi super grid reliability is improved by 9.64%. In the proposed technique, fuzzy set theory is used to include imprecise indices of different components in normal

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