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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 Jun 30 2013
Journal Name
Al-khwarizmi Engineering Journal
Study on the Effect of the Curvature of Solar Collector on Wind Loading Coefficients and Dynamic Response of Solar Collector
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In the current research, the work concentrated on studying the effect of curvature of solar parabolic trough solar collector on wind loading coefficients and dynamic response of solar collector. The response of collector to the aerodynamic loading was estimated numerically and experimentally. The curvature of most public parabolic trough solar collectors was investigated and compared. The dynamic response of solar collector due to wind loading was investigated by using numerical solution of fluid-structure interaction concept. The experimental work was done to verify the numerical results and shows good agreement with numerical results. The numerical results were obtained by using finite element software package (ANSYS 14). It was found

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Publication Date
Mon Jun 27 2022
Journal Name
. J Pharm Negative Results
Synthesis, Antioxidant, antibacterial and docking structure of new dihydro-pyrimidine derivatives containing multi phenol
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Newly series of 6,6’-((2-(Aryl)dihydropyrimidine-1,3(2H,4H)-diyl)bis(methylene))bis(2-methoxy phenol) (3a-i) were synthesized from cyclization of 6,6’-((propane-1,3-diylbis (azanediyl)) bis(methylene)) bis(2-methoxyphenol) with several aryl aldehyde in the presence of acetic acid. The newly compounds characterized from their IR, NMR and EIMs spectra. The antioxidant capacity of these compounds screened by utilizing DPPH and FRAP assays. Compounds 3g and 3i exhibited significant antioxidant capability in both assays. Docking study for these compounds as a potential inhibitors of gyrase enzyme were carried out. Compound 3g exhibited significant inhibition with binding free energies (DG) higher than novobiocin. compounds 2, 3a, 3b, 3

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Scopus
Publication Date
Thu Nov 30 2023
Journal Name
Iraqi Geological Journal
Inverting Gravity Data to Density and Velocity Models for Selected Area in Southwestern Iraq
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The gravity method is a measurement of relatively noticeable variations in the Earth’s gravitational field caused by lateral variations in rock's density. In the current research, a new technique is applied on the previous Bouguer map of gravity surveys (conducted from 1940–1950) of the last century, by selecting certain areas in the South-Western desert of Iraqi-territory within the provinces' administrative boundary of Najaf and Anbar. Depending on the theory of gravity inversion where gravity values could be reflected to density-contrast variations with the depths; so, gravity data inversion can be utilized to calculate the models of density and velocity from four selected depth-slices 9.63 Km, 1.1 Km, 0.682 Km and 0.407 Km.

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Publication Date
Tue Jan 01 2008
Journal Name
University Of Baghdad
The use of remote sensing to study the reflection of the ground cover and its relationship to some soil characteristics in the Abi Gharib area
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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Study the Dynamic Behavior of Rotor Supported on a Worn Journal Bearings
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In this paper, the effect of wear in the fluid film journal bearings on the dynamic behavior of rotor bearing system has been studied depending on the analytical driven of dynamic stiffness and damping coefficients of worn journal bearing. The finite element method was used to modeling rotor bearing system. The unbalance response, critical speed and natural frequency of rotor bearing system have been studied to determine the changes in these parameters due to wear. MATLAB software was used to find the analytical values of dynamic coefficients of journal bearing. The results of rotor mounted on fluid film journal bearings showed that the wear in journal bearing increases the amplitude of unbalance response and decrease critical speed, sta

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Pharmaceutical Negative Results
Phytocompound of pure thymol inhibit COVID-19 by binding to ACE2 receptor: In silico approach
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Publication Date
Sat Aug 27 2022
Journal Name
International Journal Of Health Sciences
Heterocyclic compounds-based liquid crystals: Synthesis and mesomorphic properties
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A series of liquid crystals comprising a heterocyclics dihydro pyrrole and 1,2,3-triazole rings [VII]-[X] were synthesized by many steps starting from a reaction of 3,3'-dimethyl-[1,1'-biphenyl]- 4,4'-diamine with chloroacetyl chloride in a mixture of solutions DMF and TEA to synthesise the compounds [I], then the compounds [I] reacted with malononitrile in 1,4-dioxane and TEA solutions to produce compounds [II], then the first step is repeated with compound [II] where it reacted with chloroacetyl chloride in mixture of DMF and TEA to give compound [III], this compound reacted with sodium azide in the presence of sodium chloride and DMF as solvent to produce the compound [IV], which reacted with acrylic acid by a 1.3 dipolar reaction in sol

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
Estimaion of LgM-anti HEV rubella and cytomegalovirus in the sera of aborted women
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Been investigating a Pfyrus antigen hepatitis pattern J and Virus-positive rubella viral hepatitis antibodies pattern J. declaration followed by the percentage rate-positive patients of measles Allmana antibodies

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Publication Date
Thu Jun 29 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Effect of Black Carbon and Alumina Nanofluid on Thermal and Dynamic Efficiency in Upward Spraying Cooling Tower
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In cooling water systems, cooling towers play a critical role in removing heat from the water. Cooling water systems are commonly used in industry to dispose the waste heat. An upward spray cooling water systems was especially designed and investigated in this work. The effect of two nanofluids (Al2O3/ water, black carbon /water) on velocity and temperature distributions along reverse spray cooling tower at various concentrations (0.02, 0.08, 0.1, 0.15, and 0.2 wt.%) were investigated, beside the effect of the inlet water temperature (35 ,40, and 45 ͦ C) and water to air flow ratio (L/G) of 0.5, 0.75, and 1.  The best thermal performance was found when the working solution contained 0.1 wt.% for each of Al2

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Publication Date
Thu Dec 15 2022
Journal Name
Al-academy
Evaluating the education quality in the College of Fine Arts "Design Department as a model"
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Education quality evaluation is one of the objectives of education quality. The evaluation includes assessing the education standards and academic program outcomes to develop intellectual, scientific and practical concepts for the educational structure. It considers the determination of the rates of the number of accepted students and graduates. The research focuses on "what are the levels of education quality according to the evaluation mechanisms in the design department" to enhance the quality system and the objectives of theoretical and applied education.
It is identifying the levels of education quality and evaluating it according to the numbers and rates of graduate students of the design department branches for morning and ev

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