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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
Mon Dec 30 2013
Journal Name
Journal Of The College Of Basic Education
Synthesis and Antimicrobial Activities of (Mn, Co, Ni, Cu, Hg and Ag) Complexes with Poly (Vinyl-4-Aminobenzoate)
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The aim of this work is synthesis of _Eoly (Vinyl-4-AminoBenzoate) (PVAB) from reaction of _Eoly Vinyl Alkohol PVA with 4-aminobenzoyl chloride in alkaline media. We also prepare the metal complexes of poly (vinyl- 4-aminobenzoate) and antimicrobial properties were evaluated by dilute method against five pathogenic bacteria (Escherichia coli, Shigella dysentery, Klebsiella pneumonae, Staphylococcus aureus, Staphylococcus Albus) and two fungal (Aspergillus Niger, Yeast). All polymer metal complexes showed different activities against the various microbial isolates. The polymer metal complexes showed higher activity than the free polymer.

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Publication Date
Wed Jun 22 2022
Journal Name
Journal Of Oral &dental Research
The Antibacterial Effect of Tea Tree Oil, Clove Oil and 3% Sodium Hypochlorite against Enterococcus faecalis in Endodontics: An in vitro Study
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Irrigation has significant role in endodontic treatment, many types of antimicrobial irrigation solutions have been used, but due to the ineffectiveness, safety concerns and side effects of this irrigation, the herbal alternatives for endodontic irrigants might be beneficial. Objectives This study compared the in vitro effectiveness of tea tree oil and clove oil as possible irrigants in endodontics against Enterococcus faecalis in comparison with 3% Sodium hypochlorite. Materials and Methods E. faecalis was isolated from patients in need for endodontic treatment; VITEK was employed for E. faecalis isolate conformation. Muller Hinton agar was prepared with 100μl of freshly prepared suspension of E.faecalis. Wells of 6mm diameter and 4mm dep

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Publication Date
Fri Jun 01 2018
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The reality of corporate tax and its role in the tax Revenues in Iraq: An analytical study for the years 2005-2010
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This study showed the basic features of corporate tax in Iraq by showing what was in the Income Tax Law in force .The study aims of this to indicate the role of tax corprates in tax revenue and then the possibility of strengthening the revenue of this tax as an important source of local funding sources in the form that is with him reduce dependence on oil revenues to finance the general budget in Iraq, the risks and the study found a number of conclusions from the most important: that the corporate tax comes in the introduction to the components of the income tax structure in terms of relative importance and formed a revenue source of prime The gross proceeds of the income tax in Iraq, where it contributed to more than a quarter of that

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Publication Date
Wed Jun 22 2022
Journal Name
Journal Of Oral &dental Research
The Antibacterial Effect of Tea Tree Oil, Clove Oil and 3% Sodium Hypochlorite against Enterococcus faecalis in Endodontics: An in vitro Study
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Irrigation has significant role in endodontic treatment, many types of antimicrobial irrigation solutions have been used, but due to the ineffectiveness, safety concerns and side effects of this irrigation, the herbal alternatives for endodontic irrigants might be beneficial. Objectives This study compared the in vitro effectiveness of tea tree oil and clove oil as possible irrigants in endodontics against Enterococcus faecalis in comparison with 3% Sodium hypochlorite. Materials and Methods E. faecalis was isolated from patients in need for endodontic treatment; VITEK was employed for E. faecalis isolate conformation. Muller Hinton agar was prepared with 100μl of freshly prepared suspension of E.faecalis. Wells of 6mm diameter and 4mm dep

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Publication Date
Fri May 05 2023
Journal Name
International Journal Of Professional Business Review
The Effect of Emotional Intelligence on Manager Performance: a Field Study in the General Authority for Irrigation and Reclamation Projects in Baghdad
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Purpose: the purpose of this study is to investigate how managers working for the General Authority for Irrigation and Reclamation Projects react to the impact of Emotional Intelligence (EI) on their performance.   Theoretical framework: The current study includes an intellectual framework on two variables, namely EI and Manager Performance (MP), because it is essential to investigate the relationship between these two variables and the impact of EI on MP.   Design/methodology/approach: The research problem is that a manager's capacity to make wise decisions about their work or interactions with subordinates is diminished when they have inadequate EI. The questionnaire is used as a tool for gathering data for the study, and the st

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Publication Date
Mon Mar 07 2022
Journal Name
Journal Of Educational And Psychological Researches
Math Word Problems in Mathematics Books for the First Three Grads of the Basic Stage in Palestine (An analytical and Evaluative Study)
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This study aimed at revealing the degree of availability of standards of word problems in mathematics books for the first three grades of the basic stage in Palestine. For this purpose, the researcher prepared an analysis tool and a list of criteria consisting of two areas: linguistic formulation and mathematical content. Every area had seven items. The results of the study showed that the third-grade mathematics book has the highest degree of availability of the standards with 85.75%, and then came the second-grade mathematics book with 83.12%. Finally, the first-grade mathematics book came with 80.13%. In the light of the previous results, the researcher recommended to develop the language of word problems, to take into account their i

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Publication Date
Mon Feb 25 2019
Journal Name
Iraqi Journal Of Physics
Comparison study of CC and CH vibration frequencies and eelectronic properties for mono, Di, Tri, and tetra-rings layer of arm chair (SWCNTs)
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Semi-empirical methods were applied for calculating the vibration frequencies and IR absorption intensities for normal coordinates of the {mono (C56H28), di (C84H28), tri (C112H28) and tetra (C140H28)} -rings layer for (7,7) armchair single wall carbon nanotube at their equilibrium geometries which were all found to have D7d symmetry point group.

Assignment of the modes of vibration (3N-6) was done depending on the pictures of their modes by applying (Gaussian 03) program. Comparison of the vibration frequencies of (mono, di, tri and tetra) rings layer which are active in IR, and inactive in Ramman spectra. For C-H stretching vibrat

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Publication Date
Tue Dec 11 2018
Journal Name
Baghdad Science Journal
Isolation and identification of the Myxobacterium Myxococcus fulvus from the Farms and study the inhibitory effect of cells and filtrates against pathogenic fungi
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The study was performed to isolate and identify the Myxococcus fulvus from the one hundred samples of soils of farms. Special growth conditions had been used to support the growth of M.fulvus local isolates and suppressed the growth of other microorganisms like (Drying , High Temperature , High concentration of antibiotics and specific growth media ) M.fulvus isolates had been subjected to the morphological, cultural , biochemical examination for identification , as well as , study the inhibitory activites of cells and filtrates of localized isolates against some pathogenic fungi include (Trichophyton mentagrophytes , Microsporum gypseum , Aspergillus niger and Fusarium oxyporum ) by using three methods :- Cup assay , well diffusio

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Publication Date
Sat Feb 02 2019
Journal Name
Journal Of The College Of Education For Women
Semantic features in the phenomena in the pottery of Dr. Ahmed Sulaiman Al-Ahmed / Trees behind fence as a sample: Semantic features in the phenomena in the pottery of Dr. Ahmed Sulaiman Al-Ahmed / Trees behind fence as a sample
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Abstract
This research deals with studying and analysis of a poetic group under the
title (Trees behind fence) of the great poet Dr. Ahmed Sulaiman AlAhmed
who is the some of the Shek , Sulaiman Al-Ahmed who is the linguist - poet
and famous jurist member in the Arabic scientific assemble in Damascus and
brother of the great poet Badawi Al-Jabal. This poetic group include two big
poetic legends : the first one is (Trees behind fence , ) which include one
hundred and eighty four line and the second one ( AZ-Mebadia ) which is
consists of one hundred and seventy eight line, both of them from the (Al-
Camil ) meter which is free rhyme which bears a many meaning and pictures
and just the great poet composite the

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Publication Date
Tue Jun 01 2010
Journal Name
Journal Of The College Of Languages (jcl)
Nature as a holy book
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Nature and natural beauty have always been the source of inspiration for poets and mystics.  For them, nature is one of the most recurrent and celebrated themes. It is a significant symbol of the beauty, righteousness and freshness they are looking for. For religious and mystical poets, it is a reference to God, his beauty, and splendour. Comparing it with the scripture, Thomas Ryan, a Catholic priest and a mystical writer, says ''The Bible is the 'small book', the world of nature is the 'big book'. Both reveal the Creator.''1

     For Muslim mystics, God does exist everywhere as the Qur'an states:   ''Wherever (Whithersoever)  you turn, there is God's face” (Chapter (Surah): 2

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