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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
Fri Jan 30 2026
Journal Name
Journal Of Engineering
Application of Mathematical Drilling Model on Southern Iraqi Oil Fields
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Publication Date
Sun Sep 02 2012
Journal Name
Baghdad Science Journal
Influence of Fluoride Addition on Hydroxyapatite Prepared for Medical Applications
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In this study, hydroxyapatite (HAP, Ca10(PO4)6(OH)2) has been prepared as bioceramic material with biological specifications useful to used for orthopedic and dental implant applications. Wet chemical processing seems to form the fine grain size and uniform characteristic nanocrystalline materials by the interstice factors controlling which affected the grain size and crystallinity in order to give good mechanical and/or constituent properties similar as natural bone. Fluorinated hydroxyapatite [4-6 wt% F, (FHA, Ca10(PO4)6(OH)2–Fx] was developed in new method for its posses to increased strength and to give higher corrosion resistance in biofluids than pure HAP moreover reduces the risk of dental caries. The phase's and functional groups

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Publication Date
Tue Jan 01 2019
Journal Name
Reviews In Medical Microbiology
Virulence factors genotyping of Klebsiella pneumoniae clinical isolates from Baghdad
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Seventy of Klebsiella pneumoniae isolates had been collected from some Hospitals in Baghdad city from October to December 2017. The 70 isolates were taken from diverse clinical specimens. All K. pneumoniae isolates were identified based on API 20 E and Vitek2 compact system. Antibiotics sensitivity test was carried out toward 10 antibiotics using discs diffusion method. The level of antibiotics resistance was 81.42% for Ceftriaxone, whereas the low level of antibiotics resistance was 37.14% for Piperacillin. K. pneumoniae isolates were typed genotypically by using two different methods of amplification, multiplex-PCR and enterobacterial repetitive intergenic consensus (ERIC)-PCR typing methods. Results showed that out of 70 isolates, there

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Publication Date
Sun Mar 01 2020
Journal Name
Journal Of Engineering
Thermal Performance Analysis of Compact Heat Exchangers for Thermoelectric Generators
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The efficiency of internal combustion engines (ICE) is usually about thirty percent of the total energy of the fuel. The residual energy is lost in the exhaust gas, the lubrication, and the cooling water in the radiators. Recently much of the researcher’s efforts have focused on taking advantage of wasted energy of the exhaust gas. Using a thermoelectric generator (TEG) is one of the promising ways. However, TEG depends entirely on the temperature difference, which may be offered by the exhaust muffler. An experimental test has been conducted to study the thermal performance of a different muffler internal design. The researchers resort to the use of lost energy in an ICE using TEG, which is one of the ways to take adv

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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Effect of Operating Conditions on Reverse Osmosis (RO) Membrane Performance
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The aim of this research is to study the effect of high concentrations of salts, pressure and temperature on the performance of the RO membrane with time. Four different (Na2CO3) concentrations (5000, 15000, 25000 and 35000) ppm and various pressures such as (1, 3 and 5) bars at different temperatures of the feed solution (i.e., 25, 35 and 45) ◦C were used in this work. It was found that, as the concentration of salt and feed temperatures increase, the rejection of the salt decrease. While the salt rejection of the membranes increases with increase of transmembrane pressure.

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Publication Date
Mon Mar 11 2019
Journal Name
Baghdad Science Journal
Properties of Fuzzy Compact Linear Operators on Fuzzy Normed Spaces
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In this paper the definition of fuzzy normed space is recalled and its basic properties. Then the definition of fuzzy compact operator from fuzzy normed space into another fuzzy normed space is introduced after that the proof of an operator is fuzzy compact if and only if the image of any fuzzy bounded sequence contains a convergent subsequence is given. At this point the basic properties of the vector space FC(V,U)of all fuzzy compact linear operators are investigated such as when U is complete and the sequence ( ) of fuzzy compact operators converges to an operator T then T must be fuzzy compact. Furthermore we see that when T is a fuzzy compact operator and S is a fuzzy bounded operator then the composition TS and ST are fuzzy compact

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Publication Date
Fri Dec 01 2023
Journal Name
Environmental Processes
Removal of Dyes from Aqueous Solutions using Non-Thermal Plasma
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Publication Date
Mon Sep 02 2024
Journal Name
Palestine Journal Of Mathematics
Class of Holomorphic Functions Considering Seven-Parameter Mittag-Leffler Function
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Publication Date
Thu Sep 13 2018
Journal Name
Baghdad Science Journal
Laser Improves Biogas Production by Anaerobic Digestion of Cow Dung
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This study investigates the digestion of cow dung (CD) for biogas production at laboratory scales. The study was carried out through anaerobic fermentation using cow dung as substrate. The digester was operated at ambient temperatures of 39.5 °C for a period of 10 days. The effect of iron powder in controlling the production of hydrogen sulfide (H2S) has been tested. The optimum concentration of iron powder was 4g/L with the highest biogas production. A Q – swatch Nd:YAG laser has been used to mix and homogenize the components of one of the six digesters and accelerate digestion. At the end of digestion, all digestions effluent was subjected to 5 laser pulses with 250mJ/pules to dispose waste biomass.

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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Geological Journal
Biostratigraphy of the Mauddud Formation from selected Boreholes, central Iraq
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The Mauddud Formation was one of the important and widespread Lower Cretaceous period formations in Iraq. It has been studied in three wells (EB. 55, EB. 58, and EB. 59) within the East Baghdad Oil Field, Baghdad, central Iraq. 280 thin sections were studied by microscope to determine fauna, the formation composed of limestone and dolomitized limestone in some parts which tends to be marl in some parts, forty species and genus of benthic foraminifera have been identified beside algae and other fossils, three biozones have been identified in the range which is: Orbitolina qatarica range zone (Late Albian), Orbitolina sefini range zone (Late Albian – Early Cenomanian) and Orbitolina concava range zone (Early Cenomanian), The age of

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