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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
Tue Dec 30 2025
Journal Name
Iraqi Journal Of Science
Blending a New Polymers Containing Oxadiazole Ring with PVA: Synthesis , Thermal Analysis and Biological Activity
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This study focused on the synthesis of novel polymers incorporating the 1,3,4-oxadiazole ring. Four polymers were specifically prepared by blending polymers (6-9) with polyvinyl alcohol (PVA) in defined ratios, resulting in the formation of blended polymers (10-13). The synthesized polymers were characterized using Fourier Transform Infrared (FTIR) spectroscopy and proton nuclear magnetic resonance (1H-NMR). The results showed that the structure aligned with the proposed synthetic polymers. Furthermore, the physical and thermal properties were studied using scanning electron microscopy (SEM), thermogravimetric analysis (TGA) and Differential Scanning Calorimetry (DSC). Additionally, the biological activity was examined against two s

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Publication Date
Sun Jan 04 2015
Journal Name
Journal Of Educational And Psychological Researches
Smart thin king and its relation with cognitive (intuitive- Systematic) style among the university lecturers
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Smart thinking requires a continuous flexible systeroatic  teaching in order that the lecturer can reach at easily, The Successful individuals in smart thin king are the most knowledgably with  it, where the cognitive (intuitive- systematic) style has common bases with another cognitive styles in many traits, and these two concepts are the core of theorization of the rost important cognitive styles. The present study aims to measure the Smart thinking among university lecturers according to sex variable and recognize the statistically differences significance in the level of cognitive (intuitive- systematic) style among the university lecturers according to sex variable and recognize the correlation between smart thinki

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Publication Date
Wed May 08 2024
Journal Name
Journal Of Mathematics And Computer Science
How does media coverage affect a COVID-19 pandemic model with direct and indirect transmission?
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In this paper, a compartmental differential epidemic model of COVID-19 pandemic transmission is constructed and analyzed that accounts for the effects of media coverage. The model can be categorized into eight distinct divisions: susceptible individuals, exposed individuals, quarantine class, infected individuals, isolated class, infectious material in the environment, media coverage, and recovered individuals. The qualitative analysis of the model indicates that the disease-free equilibrium point is asymptotically stable when the basic reproduction number R0 is less than one. Conversely, the endemic equilibrium is globally asymptotically stable when R0 is bigger than one. In addition, a sensitivity analysis is conducted to determine which

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Publication Date
Sat Oct 01 2011
Journal Name
Journal Of Engineering
DIESEL PARTICULATE EMISSIONS EVALUATION FOR SINGLE CYLINDER ENGINE FUELLED WITH ETHANOL AND GAS-OIL SOLUTIONS
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Particulate matter (PM) emitted from diesel engine exhaust have been measured in terms of mass, using
99.98 % pure ethanol blended directly, without additives, with conventional diesel fuel (gas – oil),to
get 10 % , 15 %, 20 % ethanol emulsions . The resulting PM collected has been compared with those
from straight diesel. The engine used is a stationary single cylinder, variable compression ratio Ricardo
E6/US. This engine is fully instrumented and could run as a compression or spark ignition.
Observations showed that particulate matter (PM) emissions decrease with increasing oxygenate
content in the fuel, with some increase of fuel consumption, which is due to the lower heating value of
ethanol. The reduction in

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Relationship between serum Nesfatin-1, Adiponectin, Resistin Concentration, and Obesity with Type 2 Diabetes Mellitus
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            Diabetes mellitus caused by insulin resistance is prompted by obesity. Neuropeptide Nesfatin-1 was identified in several organs, including the central nervous system and pancreatic islet cells. Nesfatin-1 peptide appears to be involved in hypothalamic circuits that energy homeostasis and control food intake. Adiponectin is a plasma collagen-like protein produced by adipocytes that have been linked to the development of insulin resistance (IR), diabetes mellitus type 2 (DMT2), and cardiovascular disease (CVD). Resistin was first identified as an adipose tissue–specific hormone that was linked to obesity and diabetes.  The aim of this study was to estimate the relationship between human serum nesfatin-1, adiponect

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Publication Date
Wed Oct 01 2014
Journal Name
Al–bahith Al–a'alami
The electronic news bulletin of the ministry of higher education and scientific research: A study in the newspapers of: (AL-Taakhi, AL-Zaman, ALAdala,AL-Sabah and Baghdad) for period from 2nd October 2011 to 1st November 2011
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The research aims to know the reverberation of the the electronica news bulletin of the ministry of higher education and scientific research  in the newspapers of: (AL-Taakhi, AL-Zaman, ALAdala,AL-Sabah and Baghdad) for period from 2nd October 2011 to 1st November 2011 to explain its activity and advantage for the other newspapers and to show the importance which the newspapers showed for the study of the news subject in the bulletin, as well as,to show the proportional differences in which the newspapers interested in the subjects of the published news, and to reach to the results which lead us to good conclusions for the service of decision owner and open new horizons for the researchers to expanding in the s

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Publication Date
Sat Feb 01 2020
Journal Name
Journal Of Economics And Administrative Sciences
Quality of internal audit and its impact on nature, timing and procedures of external audit An investigative study of a sample of external auditors Iraqi Solidary Companies for Auditing.
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           The study aims at investigating the quality of internal auditing and its impact on nature, timing, and procedures of external audit, based on international auditing standards, in particular ISA (610). The standard ISA (610) requires the external auditors to assess independence, the scope of internal audit unit, competence, and due professional care of internal auditors as indicators that reflect the quality of internal audit performance before deciding to rely on internal auditors.

The sample of this study consisted of external auditors in Iraqi Solidary Companies for Auditing. A questionnaire was distributed to them via e-mail

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Publication Date
Thu Oct 18 2018
Journal Name
Al–bahith Al–a'alami
Public exposure to news satellite channels and its relationship to levels of preference and evaluation of programs: Survey study on a sample of the audience of Baghdad City Cente
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The media, especially the satellite channels in our time, are one of the most important pillars of daily life, public and private, for society and people, and are considered by sociologists and sociologists as one of the most important factors of social upbringing and the most important, as a result of the technological and technological development of the media as well as increasing their numbers and vertical and horizontal expansion locally, As well as entering into the lives of individuals and people and leading them to important sites within their interests and preferences, not to mention the long time spent exposure to those media and benefit from the programs offered or broadcast. , The problem of this research is that there is a l

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Publication Date
Thu Sep 26 2013
Journal Name
Chemistry: The Key To Our Sustainable Future
Synthesis and Characterization of Some New Metal Complexes of Condensation Reaction Products of 3-Amino-1,2,4-Triazole with Isatin, N-Acetylisatin and Bis (2,3-Dioxoindolin-1-yl)Mercury(II)
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Publication Date
Sun Jun 26 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The role of banking effort tests in the face of monetary credit risk and its impact on the profits and adequacy of the bank’s capital : / a case study of Sumer Commercial Bank for the period from 2015 to 2020
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The research seeks to identify the proposed scenarios to predict and ward off monetary credit risks that the bank is exposed to in the future, using the banking stress tests model, and showing their impact on capital adequacy and profitability ratio,To achieve this purpose, Sumer Commercial Bank was taken as a case study, and mathematical equations were used to extract the results. Low percentage of profits and returns, strictness in the process of granting credit and financing operations in order to reduce credit risks.

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