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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 Mar 21 2025
Journal Name
Bulletin Of The Chemical Society Of Ethiopia
Synthesis, spectroscopic, thermal, biological activities studies for Ni(II),Cu(II) and Zn(II) complexes with phthalohydrazide derived ligand and evaluation as antioxidants
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The present article discusses the synthesis of tetradentate Schiff base complexes formed by the condensation reaction of 2-hydroxy benzaldehyde and phthalohydrazide. The ligand (LH2) was detected using FT-IR spectra, 1H, 13C-NMR, UV-Vis spectroscopy, elemental microanalysis CHN, and mass spectrometry. The obtained solid complexes have been assessed using physicochemical and spectroscopic techniques, including UV-Vis, FT-IR, nuclear magnetic resonance (1H-NMR, 13C-NMR), mass spectrometry, thermal gravimetric analysis (TGA), and atomic absorption, in addition to complex conductivity and magnetic moment measurements. The infrared results demonstrated that ligands functioning as tetradentate ligands are chelated to metal ions via the ph

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Publication Date
Fri Jun 25 2021
Journal Name
International Journal Of Drug Delivery Technology
Synthesis, Characterization, Thermal and Biological Study of New Organic Compound with Some Metal Complexes
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A new set of metal complexes by the general formula [M(P)2(H2O)2]Cl2 has been prepared through the interaction of the new Ligand [N1, N4-bis(4-methoxyphenyl)succinamide] (P) derived from succinyl chloride with p-anisidine with the transition metal ions [Cu(II), Mn(II), Cd(II), Co(II) and Ni(II)]. Compounds diagnosed by TGA, 1 H, 13CNMR and Mass spectra (for (P)), Fourier-transform infrared and Electronic spectrum, Magnetic measurement, molar conduct, (%M, %C, %H, %N). These measurements indicate that (P) is associated with the metal ion in a bi-dentate fashion by nitrogen atoms (the amide group), and the octahedral composition of these complexes is suggested. Staphylococcus Aureus (+) and Escherichia Coli (–) were studied for the antibact

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Publication Date
Sun Jun 12 2011
Journal Name
Baghdad Science Journal
A Study of Wear Rate Epoxy Resin filled with SiO2 particle and Glass fibers
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This research is devoted to study the effect of different in weight percentage of Sio2 particles and glass fibers (5, 10, 15, 20) wt. % on the wear rate epoxy resin. The results show that the value of hardness increase with the increase for the weight percentage of reinforcing particles and fibers, while the wear rate decrease with the increase the load level of the reinforcing particles and fibers . The largest value of the hardness, and the lowest value of the wear rate for epoxy reinforced with 20% of SiO2, the wear rate increase in general with increasing the applied load.

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Publication Date
Sat Dec 31 2022
Journal Name
Mathematical Modelling Of Engineering Problems
Experimental and Numerical Study of Open Channel Flow with T-Section Artificial Bed Roughness
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Experimental and numerical studies have been conducted on the effects of bed roughness elements such as cubic and T-section elements that are regularly half-channel arrayed on one side of the river on turbulent flow characteristics and bed erosion downstream of the roughness elements. The experimental study has been done for two types of bed roughness elements (cubic and T-section shape) to study the effect of these elements on the velocity profile downstream the elements with respect to different water flow discharges and water depths. A comparison between the cubic and T-section artificial bed roughness showed that the velocity profile downstream the T-section increased in smooth side from the river and decrease in the rough side

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Publication Date
Mon Sep 11 2023
Journal Name
University Of Anbar‎
Synthesis, ‎Characterization and ‎Thermal Study ‎of new aza-‎macrocyclic ligands with ‎some transition metals
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12 membered Schiff base macrocyclic ligands, 6,7,14,15-tetra phenyl-1,2,3,4, 4a,8a, 9,10, 11,12, 12a,16a-dodecahydro dibenzo [b,h] [1,4,7,10] tetraazacyclododecine L1, and 14 membered Schiff base macrocyclic ligands, 6,8,15,17-tetramethyl-1,2,3,4, 4a,7,9a, 10,11,12,13,13a,16,18a-tetra decahydro dibenzo[b,i] [1, 4,8,11] cyclotetradecine tetraaza L2, 7,16-bis(2,4- dichloro benz ylidene)-6,8,15,17-tetra methyl-1,2,3,4, 4a,7,9a, 10, 11,12, 13, 13a,16,18a-tetra deca hydro dibenzo [b,i] [1,4,8,11] tetra azacyclo tetra decine L3 and 6,8,15, 17-tetramethyl-1,2,3, 4,4a,9a,10, 11,12,13,13a,18a-dodecahydro dibenzo [b,i] [1,4,8, 11] tetraazacyclo tetradecine (7,16-diylidene) bis(methanylyli dene) bis (N,N-dimethylaniline) L4 were synthesized by condens

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Ijarah and lease ending with ownership and its implications for the bank's profits: A case study in the Emirates Islamic Bank and Emirates NBD
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The formula of Ijarah and Ijarah ending with ownership is one of the investment formulas in Islamic banks, so this research has shed light on it in order to benefit from the experiences of the research sample banks, This research aims to find a reliable way for Iraqi Islamic banks, namely (leasing and leasing ending with ownership) in order to invest their money without usurious interests, The problem of the research emerges through the lack of awareness of the Iraqi Islamic banks to work with different Islamic financing formulas and their inability to invest their money through the adoption of their administrations for different formulas, including the leasing, and this is reflected in the decrease and fluctuation of its profits, Theref

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Publication Date
Tue Dec 31 2019
Journal Name
Iraqi Geological Journal
CLIMATIC WATER BALANCE FOR ISHAQI AREA, SALAH AL-DEAN GOVERNORATE, IRAQ
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In any natural area or water body, evapotranspiration is one of the main outcomes in the water balance equation. It is also a crucial component of the hydrologic cycle and considers as the main requirement in the planning and designing of any irrigation project. The climatic parameters for the Ishaqi area are calculated from the available date of Samarra and Al-Khlais meteorological stations according to a method for the period (1982–2017) according to Fetter method. The results of the mean of rainfall, relative humidity temperature, evaporation, sunshine, and wind speed of the Ishaqi area are 171.96 mm, 49.67%, 24.86 C°, 1733.61 mm, 8.34 h/day, and 2.3 m/sec, respectively. Values of Potential Evapotranspiration are determined by

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Publication Date
Tue Jan 02 2018
Journal Name
Journal Of Educational And Psychological Researches
The effectiveness of educational design design according to the theory of Ozbal in the acquisition of geographical concepts among the pupils of the fourth primary in the geography and development of their habits of mind
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Summary The objective of the research is to learn the design of a learning educational learning according to the theory of Ausubel in the acquisition of geographical concepts among the students of the fourth primary in the field of geography and the development of their habits of mind. To achieve this, the researcher relied on the two hypotheses the researcher used the design of equal groups the first experimental group was studied according to the design educational educational learning according to the theory and the other is an officer according to the traditional method. The research community consists of fourth grade pupils in primary school day for girls in the Directorate of Education Baghdad, Al-Rusafa, the third academic year 20

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Publication Date
Tue Apr 14 2015
Journal Name
Journal Of Physical Education
Analyze study for basic shooting kind in basketball and it relation with teams rank for youth players
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The levels of shooting in basketball not very good appears un healthy phenomenon for age stages especially youth players on Iraq and therefore there is lower level in skills especially shooting that seems the players represent their players not good levels which cause difficult in choosing players for youth national team. The research sample were youth teams in Baghdad for season 2012-2013 their birth 1996 and the number teams (7) and after getting results and treat it statically the important ones were : there is a large number of failure attempts on success ones in basic shooting in basketball for youth teams in Baghdad teams (2012-2013) season and basic shooting have effective participation (positive relation) in youth teams ranking in B

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Publication Date
Sun Jul 06 2025
Journal Name
Jordan Medical Journal
Enhancing Adherence and Satisfaction with Disease-Modifying Therapies in Multiple Sclerosis Through Pharmacist-Led Interventions: Interventional Study
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Background: Pharmacists are essential in treating MS. Pharmacists' involvement and patient consultation may improve patient adherence and satisfaction. Aim: To evaluate the influence of pharmacist-led interventions (PLI) on medication adherence and satisfaction in patients with multiple sclerosis receiving disease-modifying therapies (DMTs). Methods: This study was conducted on patients with relapsing-remitting multiple sclerosis who were receiving DMTs and attended a neurological consultant clinic in the medical city of Baghdad. It was a pre-post-intervention study. Each patient underwent two educational sessions: the first session took place at the beginning of the study, after completing the Arabic version of the treatment satisfaction q

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