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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 Sep 01 2015
Journal Name
Journal Of Biomechanics
In vitro wear testing of a contemporary design of reverse shoulder prosthesis
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Reverse shoulder arthroplasty is an increasingly common surgical intervention. However there are concerns and known limitations in relation to such joint replacement, while novel designs of reverse shoulder prostheses continue to appear on the market. Many claim to offer improvements over older designs but such assertions are difficult to validate when there is no consensus as to how such implants should be tested in vitro or even if such testing is necessary. In order to permit appropriate in vitro testing of reverse shoulder prostheses a unique, multi-station test rig was designed which was capable of applying motion in three axes to test prostheses. The shoulder simulator can apply up to 110° of motion in the flexion–extension and abd

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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Optimization of Gas Lifting Design in Mishrif Formation of Halfaya Oil Field
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The optimization of artificial gas lift techniques plays a crucial role in the advancement of oil field development. This study focuses on investigating the impact of gas lift design and optimization on production outcomes within the Mishrif formation of the Halfaya oil field. A comprehensive production network nodal analysis model was formulated using a PIPESIM Optimizer-based Genetic Algorithm and meticulously calibrated utilizing field-collected data from a network comprising seven wells. This well group encompasses three directional wells currently employing gas lift and four naturally producing vertical wells. To augment productivity and optimize network performance, a novel gas lift design strategy was proposed. The optimization of

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Publication Date
Wed May 10 2023
Journal Name
Journal Of Planner And Development
Principles of sustainable environmental design in the rehabilitation of the marshes region.
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The Marshlands cover an area of ​​about 24% of the land area of ​​Iraq, which gives it special importance to the country with its resources, resources and human capabilities, and because the conditions of this region are different from other areas environmentally and living necessitates subject to certain design principles achieve sustainable environmental integration to maintain them from For future generations, the idea of ​​research is crystallized by the interest of environmental organizations and urban designers in planning and establishing special laws to exploit the region environmentally, economically and tourism, especially after the current focus of the country's economic revival. T tourism and begin the development

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Publication Date
Thu Jan 22 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Dental arches dimensions, forms and its association to facial types in a sample of Iraqi adults with skeletal and dental class II-division 1 and class III malocclusion(A cross sectional study)
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Background: The association between facial types and dental arches forms has considerable implications in orthodontic diagnosis and treatment planning. The aim was to establish the maxillary and mandibular dental arches width and length in skeletal and dental class II division 1 and class III malocclusion groups, find out the most frequent dental arch form and facial type and the association between them and to check the gender differences. Materials and Methods: Frontal and lateral facial photographs and maxillary and mandibular occlussal photographs for 90 iraqi subjects with age 18-25 years old (45 males and 45 females) divided equally into three groups, the 1st group with class II division 1malocclusion (overjet more than 3mm but less t

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Publication Date
Fri Jan 01 2010
Journal Name
Iraqi Journal Of Science
IMMUNONOLOGICAL EVALUATION AND ACUTE TOXICITY STUDY WITH FERTILITY EXAMINATION FOR THE EFFECT OF AQUEOUS EXTRACT FROM DRIED FRUITS OF Piper nigrum L. IN MICE
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The research work was conducted to investigate the effect of oral administration of water extract of black pepper at doses of (1, 5) mg/kg body weight for two weeks daily by determining the genotoxic effect (mitotic index), evaluation of immunological effect (IgG, IgM, IgA, C3, C4) and measuring fertility hormones (follicles stimulation hormone/FSH, lutenising hormone/LH) levels with histopathological examinations of female albino swiss mice ovaries in comparison with control (normal saline). A clear effect in increasing mitotic activity was reveled for both doses in comparison with control. Results also showed a significant increase in the value of the all immunological parameters at both doses in comparison with control. Also obvious rais

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Publication Date
Sun Jan 01 2023
Journal Name
Dental Hypotheses
Assessment of Salivary Levels of the RANKL and RANK in Patients with Healthy Gingiva on Reduced Periodontium Versus Periodontitis: An Analytical Cross-Sectional Study
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Publication Date
Wed Aug 12 2015
Journal Name
J. Genet. Environ. Resour. Conserv
Effect of arbuscular mycorrhizal fungi as a biocontrol agent and organic matter against fusarium wilt in tomato
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The objective of this investigation was to study the effects of a mixture of three arbuscular mycorrhizae (Glomus etunicatum, G. leptotichum and Rhizophagus intraradices) on the development of fusarium wilt disease in tomato plants in the presence and absence of organic matter (peatmoss). Results indicated an increase in mycorrhizal root dry weight especially in the presence of the organic matter, on the other hand this parameter was significantly decreased when Fusarium oxysporum f. sp. Lycopersiciwas added simultaneously with the mycorrhiza, Moreover, mycorrhiza and organic matter significantly reduced the damping off seedling disease, disease severity and rate of infection of tomato leaves and roots caused by the pathogenic fungus, These

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Publication Date
Sat Nov 01 2014
Journal Name
Journal Of Cosmetics, Dermatological Sciences And Applications
Genital Warts in Infants and Children—Re-Evaluation of Podophylline 15% as an Effective Topical Therapy
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KE Sharquie, AA Noaimi, MN Almallah, Journal of Cosmetics, Dermatological Sciences and Applications, 2014 - Cited by 2

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Publication Date
Thu Aug 01 2024
Journal Name
Russian Journal Of Bioorganic Chemistry
Synthesis, Characterization of Different Five-Membered Heterocyclic Derivatives, Evaluated Their as Antioxidant, and In Vitro Antimicrobial Agents
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Objective:This study involved synthesis of a new series of different five-membered heterocyclic derivatives, testing their antioxidant activity, and examining their potential in vitro antimicrobial agents. Methods: The synthesis of the derivatives involved a three-step process. Initially, succinyl chloride was reacted with methanol, followed by a reaction with 80% hydrazine hydrate through a nucleophilic addition-elimination mechanism, resulting in the formation of succinohydrazide (I). This compound was then employed as a precursor for the synthesis of Schiff bases (II), and (III) by reacting it with m-nitro benzaldehyde and p-nitro benzaldehyde. Following this, a ring closure reaction was applied using thioglycolic acid, glycolic acid,

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Publication Date
Fri Mar 01 2024
Journal Name
الذكوات البيض
The problem of employing political discourse and its role in promoting community peace: Iraq as a model
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After 2003, Iraq witnessed new challenges represented by the predominance of sectarian discourses, hatred and extremism at the expense of moderate political discourse and the predominance of sub-affiliations and external agendas at the expense of national affiliation, which led to the creation of an unsafe or stable environment dominated by the character of violence and terrorism. Moderate discourse would work to fuse sub-affiliations into one melting pot in which it would be the first loyalty to the homeland and not to the tribe, party or sect... Etc., and this in turn will contribute to promoting peaceful coexistence between the various other sub-affiliations within the framework of one community construction