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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 Jul 15 2025
Journal Name
Smart Innovation, Systems And Technologies
The Role of Artificial Intelligence in Enhancing Translation and Cultural Diversity with Reference English and Arabic Translation
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With the spread of globalization, the need for translators and scholars has grown, as translation is the only process that helps bridge linguistic gaps. Following the emergence of artificial intelligence (AI), a strong competitor has arisen to the translators, sweeping through all scientific and professional fields, including translation sector, with a set of tools that aid in the translation process. The current study aims to investigate the capability of AI tools in translating texts rich in cultural variety from one language to another, specifically focusing on English-Arabic translations, through qualitative analysis to uncover cultural elements in the target language and determine the ability of AI tools to preserve, lose, or alter the

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Publication Date
Mon Dec 28 2020
Journal Name
Journal Of Physical Education
Time of Motor Response To Stimuli (Auditory and Visual) and Its relationship with Blocking Accuracy In Volleyball
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The research aim at identifying the time of motor response to auditory and visual stimuli as well as identifying the accuracy of blocking and finding the relationship between motor repose time and blocking accuracy. The community was (7) primer soccer league of 2019 – 2020 and the subjects were (24) volleyball players from Al Jaish and Al Shorta clubs ten players from Al Shorta club performed the pilot study. The researchers used the descriptive method and the data was collected and treated using SPSS. The results showed a significant relationship between response time and blocking accuracy. The researchers recommended concentrating on applying scientific principles for developing time of motor response in a manner suitable for bl

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Publication Date
Fri Apr 25 2014
Journal Name
Journal Of Pharmaceutical & Scientific Innovation
EFFECT OF CARROT AND GINGER EXTRACTS (ALONE AND IN COMBINATION WITH CIPROFLOXACIN) ON MULTIDRUG RESISTANT PSEUDOMONAS AERUGINOSA
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Publication Date
Mon Dec 25 2017
Journal Name
Oriental Journal Of Chemistry
Proteins level in Sera and Saliva of Type 2 Diabetic Iraqi Patients with and without Proliferative Retinopathy
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Publication Date
Thu Feb 15 2018
Journal Name
International Journal Of Architectural Heritage
Active use of panoramic mobile mapping systems for as built surveying and heritage documentation
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Publication Date
Sun Jul 31 2022
Journal Name
Iraqi Journal Of Science
Adsorption of Biebrich Scarlet Dye into Remains Chromium and Vegetable Tanned Leather as Adsorbents
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Chromium tanned leather wastes (CTLW) and vegetable tanned leather wastes (VTLW) were used as adsorbent materials to remove the Biebrich scarlet dye (BS), as an anionic dye from wastewater, using an adsorption method. The effects of various factors, such as weight of leather waste, time of shaking, and the starting concentration of Biebrich scarlet dye, temperature and pH were studied. It described the adsorption process using Langmuir and Freundlich isotherm models. The obtained results agreed well with the Langmuir model, and the maximum adsorption capacities of CTLW and VTLW were 73.5294 and 78.1250 mg.g⁻¹, respectively, suggesting a monolayer adsorption process. The adsorption kinetic was found to follow a pseudo-second-order kinetic

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
The Potential of some Plant Extracts as Radical Scavengers and Dipeptidyl Peptidase-4 Inhibitors
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Seeds, beans, leaves, fruit peel and seeds of five plants (Ferula assa-foetida, Coffea robusta, Olea europaea, Punica granatum and Vitis vinifera, respectively) were extracted with four solvents (distilled water, 80% methanol, 80% acetone and a mixed solvent that included methanol, ethanol, acetone and n-butanol at proportions 7:1:1:1). Such manipulation yielded 20 extracts, which were phytochemically analyzed for total polyphenols (TP) and flavonoids (TF). The DPPH (2,2-diphenyl-1-picrylhydrazyl) radical scavenging activity (RSA) and DPP-4 (dipeptidyl peptidase-4) relative inhibition activity (RIA) were also assessed for each extract. The results revealed that mixed solvent extract of V.

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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
The Combined Action of Zeolite and Chlorinated Rubber as Flame Retardants for Epoxy Resin
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In this work , the effect of chlorinated rubber (additive I), zeolite 3A with chlorinated rubber (additive II), zeolite 4A with chlorinated rubber (additiveIII), and zeolite 5A with chlorinated rubber (additive IV), on flammability for epoxy resin studied, in the weight ratios of (2, 4, 7,10 & 12%) by preparing films of (130x130x3) mm in diameters, three standard test methods used to measure the flame retardation which are ; ASTM : D-2863 , ASTM : D-635 & ASTM : D-3014. Results obtained from these tests indicated that all of them are effective and the additive IV has the highest efficiency as a flame retardant.

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Publication Date
Sun Jun 09 2019
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Synthesis and Preliminary Anticancer Evaluation of 6-Mercaptopurine –Methotrexate Conjugate as Possible Mutual Prodrug
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Small molecules drug conjugate mutual prodrug design  (SMDC) composed of folate and lethal agent conjugate, rigidly bonded via hydrophilic bridge and self immolative disulfide  bond   ;  represent new interesting approaches for cancer treatment , the component of SMDC intended  for targeting    folate receptor , along with greater conservation  of component until reaching  the target tumor tissue . The  designing and synthesis of compound VI and VIII derived from 6-Mercaptopurine (6-MP) and Methotrexate ( MTX) conjugate altogether as mutual prodrugs were  processed forward  successfully by multistep reaction  procedures , and by Thin Layer Chromatography (TLC) for

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Publication Date
Thu Mar 18 2021
Journal Name
Journal Of Research In Medical And Dental Science
Antibacterial Activity of Bioactive Glass 45S5 and Chitosan Incorporated as Fillers into Gutta Percha
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Antibacterial Activity of Bioactive Glass 45S5 and Chitosan Incorporated as Fillers into Gutta Percha, Ahmed I AL-Jobory*, Raghad AL-Hashimi

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