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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
Thu Apr 24 2025
Journal Name
Pertanika Journal Of Science And Technology
Enhancing Leachate Treatment with Electrocoagulation: A Computational Approach Using Response Surface Methodology
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Malaysia's growing population and industrialisation have increased solid waste accumulation in landfills, leading to a rise in leachate production. Leachate, a highly contaminated liquid from landfills, poses environmental risks and affects water quality. Conventional leachate treatments are costly and time-consuming due to the need for additional chemicals. Therefore, the Electrocoagulation process could be used as an alternative method. Electrocoagulation is an electrochemical method of treating water by eliminating impurities by applying an electric current. In the present study, the optimisation of contaminant removal was investigated using Response Surface Methodology. Three parameters were considered for optimisation: the curr

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New Heterocyclic Compounds from 2, 5- dimercapto -1, 3, 4-Thiadiazole and Their Resins
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In this research, a new 1, 3, 4-Thiadiazole derivatives have been synthesized by many heterocyclic reactions. Starting from (2, 5 – dimercapto -1, 3, 4-Thiadiazole) a variety of derivatives have been synthesis. Compound (1) was synthesized by the reaction of hydrazine hydrate with carbon disulphide in absolute ethanol. The compound (1) was reacted with 1, 2-dibromoethane in presence of alkali ethanol to give the compound (2). The compound (3) was formed from the reaction of compound (2) with hydrazine hydrate. Schiff base (4) was obtained by reacting of compound (3) with the compound (p-hydroxybenzaldehyde) in absolute ethanol. A variety of phenolic Schiff base (Methylolic, Etheric, and Epoxy) derivatives have been synthesized. Methylol

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Publication Date
Wed Jun 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Surface Characterization of PEKK Modified by stron-tium –hydroxyapatite coating as implant material Via the magnetron sputtering Deposition technique
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Background: The best material for dental implants is polyetherketoneketone (PEKK). However, this substance is neither osteoinductive nor osteoconductive, preventing direct bone apposition. Modifying the PEKK with bioactive elements like strontium hydroxyapatite is one method to overcome this (Sr-HA). Due to the technique's capacity to provide better control over the coating's properties, RF magnetron sputtering has been found to be a particularly useful technique for deposition. Materials and methods : With specific sputtering conditions, the RF magnetron technique was employed to provide a homogeneous and thin coating on Polyetherketoneketone substrates.. the coatings were characterized by Contact angle, adhesion test, X-ray

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Publication Date
Wed Jun 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Surface Characterization of PEKK Modified by stron-tium –hydroxyapatite coating as implant material Via the magnetron sputtering Deposition technique
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Background: The best material for dental implants is polyetherketoneketone (PEKK). However, this substance is neither osteoinductive nor osteoconductive, preventing direct bone apposition. Modifying the PEKK with bioactive elements like strontium hydroxyapatite is one method to overcome this (Sr-HA). Due to the technique's capacity to provide better control over the coating's properties, RF magnetron sputtering has been found to be a particularly useful technique for deposition.

Materials and methods : With specific sputtering conditions, the RF magnetron technique was employed to provide a homogeneous and thin coating on Polyetherketoneketone substrates.. the coatings were characterized by Contact angle, adhesion test, X-ray dif

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Publication Date
Fri Feb 20 2026
Journal Name
Journal Of Baghdad College Of Dentistry
The Salivary Inflammatory Biomarkers (Interleukin-6, C - reactive protein) in Relation with Caries-Experience among a Group of 12 Year Old Obese Boys
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Background: Obesity and dental caries are multifactorial diseases related to poor eating habits and show a close relationship with the sociodemographic characteristics of individuals presenting these diseases. This research aimed to investigate the severity of dental caries among group of obese boys aged 12 year in relation to salivary interleukin-6 (IL-6) and C-reactive protein (CRP) of unstimulated whole saliva in comparison with normal weighted boys of the same age. Materials and Methods: The study group included 40 obese boys, with an age of 12 year. The control group included 40 normal weighted boys of the same age. The total sample involved for nutritional status assessment using Body Mass Index specific for age and gender according t

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Publication Date
Thu Jan 24 2019
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Role of Commercial Banks in the Anti-Money Laundering
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Characteristic of money laundering phenomenon is a compound and complex nature like the style of regular crimes . These operations are planned and excuted with those who have high quality experiences to hide the evidences of their deeds so They ask the help of financials ,economicals and legists to plan for money laundering. Banks are important and suitable places for illegal circulation of money because of the different types of accounts , rapidity and overlap which emphasis of its main duty to dislocate illegal money which comes from illegal sources without adding legal characteristic to it . Here we should explain the important role of banks in striving the phenomenon –Bank should try to show and analyze inward proced

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Publication Date
Sun Jun 01 2014
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The Role of Stock Markets in the Anti-Money Laundering
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لم تعد ظاهرة غسل الأموال ظاهرةً محلیة أو إقلیمیة، فكل دولة معرضة لهذه الظاهرة لانتأثیراتها تستهدف الإنسان أینما كان باستهدافها الأوضاع الاقتصادیة والمالیة والاجتماعیة وحتىالأخلاقیة، سواء على المستوى الوطني أم على المستوي الدولي، فضلاً عن استغلال الاندماج الحاصلفي أسواق المال الدولیة والتطور التقني في الأنظمة المالیة لنقل الأموال المراد غسلها وتحریكها إلى إيمكان في العالم، وهو ما

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Publication Date
Thu Jun 01 2006
Journal Name
Journal Of The College Of Languages (jcl)
The Image of the Anti- Hero in James Joyce's Ulysses
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The hero traditionally has such admirable traits as courage, fortitude,
chivalry and patriotism. In the literary works, the hero is the leading
character and the pivot around which all the characters and the events
revolve. The characteristics of the hero usually reflect the cultural values
of his time. Because, in each age, Man's attitudes towards himself and the
world change, different images of the hero emerge.
In Greek Mythology, the hero is frequently favoured by the gods;
therefore, he is himself semi-divine. The Greek hero is of princely birth
and is endowed with good physique, exceptional strength, skill in
athletics and battle, energy and eloquence, like Odysseus who is the hero
of the Odyssey, long

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Publication Date
Wed Mar 29 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Anti-bacterial Properties of Melatonin against Mycobacterium Tuberculosis in Vitro
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         57 isolates of Mycobacterium tuberculosis and Mycobacterium bovis were identified; they were isolated from different clinical sources which included sputum, bronchial wash, abscess, pleural fluid, gastric fluid, eye fluid, and CSF, also urine and ear swab. This investigation was carried out on 198 patient attended National Reference Laboratory for T.B during September 2009. Also the study declared that the ratio of separation of this bacterium from male was (67.6%) and it’s higher than the ratio of separation this bacterium from females which was (32.3%). The susceptibility of Mycobacterium tuberculosis to melatonin was evaluated. Many concentrati

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Publication Date
Wed Jun 01 2016
Journal Name
Journal Of Engineering
Passive Design Strategies to Enhance Natural Ventilation in Buildings "Election of Passive Design Strategies to Achieve Natural Ventilation in Iraqi Urban Environment with Hot Arid Climate"
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The natural ventilation in buildings is one of effective strategies for achieving energy efficiency in buildings by employing methods and ways of passive design, as well as its efficiency in providing high ranges of thermal comfort for occupants in buildings and raises their productivity. Because the concept of natural ventilation for many people confined to achieve through the windows and openings only, become necessary to provide this research to demonstrate the various passive design strategies for natural ventilation. Then, research problem: Insufficient knowledge about the importance and mechanism of the application of passive design strategies for natural ventilation in buildings. The research objective is: Analysis of passive desi

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