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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
Sun Sep 05 2010
Journal Name
Baghdad Science Journal
Effect of Some predisposing factors on Vulvovaginal Candidiasis
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The predisposing factors and their effect on the increasing of vulvovaginal Candidiasis have been studied in this research. The result indicated that the highest of infection with vaginal Candidias was in the age of women with age of (21-30years) with vaginal itching and discharge, also the results revealed that the pregnancy was the main predisposing factor. The percentage of the infected pregnant Ladies was 33.7% followed by the women who used the IUCD and OCP 22.1%, those who used steroids 5.2% comparing with control women (without predisposing factors).The results also indicated that the most cases of infection were during the third trimester of pregnancy (where the rate of infedion) was 53.9%.-OCP- Oral Contraceptive Pills-IUCD- Intrr

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Developing of bacterial mutagenic assay system for detection
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Been Antkhav three isolates of soil classified as follows: Bacillus G3 consists of spores, G12, G27 led Pal NTG treatment to kill part of the cells of the three isolates varying degrees treatment also led to mutations urged resistance to streptomycin and rifampicin and double mutations

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Publication Date
Sat Oct 19 2024
Journal Name
Chemical Papers
Hydroisomerization of n-hexane over Pt/TiO2 catalysts
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One of the most important processes to obtain gasoline with high octane numbers is isomerization. In this paper, Pt/TiO2 was prepared successfully by using the sol–gel method by hydrolysis of titanium tetraisopropoxide as a titania source with ethanol and then platinum was loaded on the synthesized catalyst; the result shows that the sample prepared has a good crystallinity with a surface area of about 85 m2 /g and a pore volume of 0.1938 cm3 /g, while XRD shows that the prepared sample was anatase phase. The efect of both temperature and liquid hourly space velocity of the prepared catalyst was achieved by hydroisomerization of n-hexane in a fxed bed reactor with a temperature of 200–275 °C and LHSV 0.5–2h−1. The results show

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Publication Date
Thu May 31 2012
Journal Name
Al-khwarizmi Engineering Journal
The Stability Conditions of the Pump Structure Vibration
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 The general approach of this research is to assume that the small nonlinearity can be separated from the linear part of the equation of motion. The effect of the dynamic fluid force on the pump structure system is considered vibrates at its natural frequency but the amplitude is determined by the initial conditions. If the motion of the system tends to increase the energy of the pump structure system, the vibration amplitude will increase and the pump structure system is considered to be unstable. A suitable MATLAB program was used to predict the stability conditions of the pump structure vibration. The present research focuses on fluid pump problems, namely, the role played by damping coefficient C, damping factor

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Publication Date
Wed Nov 09 2022
Journal Name
International Journal Of Special Education
Adsorption of Methylene Blue from Their Aqueous Solution
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Publication Date
Mon Feb 16 2026
Journal Name
Journal Of Baghdad College Of Dentistry
The Systemic Host Modulation Therapy of Periodontal Diseases
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Background: The systemic host modulation therapy is new approach in treatment of periodontal diseases. Materials and methods:The target of this treatment is the host response to microbial infection because at present time,it is well known that most of damage found in periodontal diseases cause by the inflammatory -immune response to periodontal infections.Sub-antimicrobial-dose Doxycycline (SDD) is a 20-mg dose of Doxycycline (Periostat) that is approved and indicated as an adjunct to scaling and root planning (SRP) in the treatment of chronic periodontitis. Results:At present, SDD (Periostat) is the only systemically administered agent that is approved by the U.S. Food and Drug Administration (FDA) and accepted by the American Dental Asso

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Publication Date
Wed Jun 14 2023
Journal Name
Al-academy
Visual looting on the covers of international magazines
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The strategy of designing the covers of international magazines emerges as one of the expressive means that reflect the emotional and expressive aspects and employ them according to the spatial transformations and the struggles of globalization to usurp the intellectual, cultural, value and civilizational essence of man, which makes him vulnerable to psychological and spiritual alienation and becomes the abstract meaning of identity and culture, and the empowerment of cultural invasion and the control of consumer thought The contemporary globalist on the largest area and the globalization of the peoples of the world, and the study came in the first chapter: the general framework that includes the problem of the research to raise in our m

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Publication Date
Wed Jun 01 2011
Journal Name
Journal Of Engineering
ELECTROCHEMICAL DECOLORIZATION OF DIRECT BLACK TEXTILE DYE WASTEWATER
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Electrochemical decolorization of direct black textile dye was studied in the presence of sodiumhydroxide (NaCl). Electrochemical cell occupy about 1 liter of working electrolyte supplied with graphiteelectrodes for both anode and cathode was constructed for this purpose. Decolorization percent, treatment time, power consumption, and pH were studied as a function of the applied voltage and salt concentration. Results show that decolorization increase with increasing salt concentration and applied voltage. Best decolorization of 86% can be achieved after 17 min at 7 volt and 5 g/l salt concentration. Further decolorization can be achieved but this will be accompanied with a sharp increase in power consumption. No significant decrease

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Publication Date
Sun Jul 01 1990
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
A New Species of Systole Walker (Hymenoptera, Eurytomidae)
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Systole merazvensis sp. n. from Iraq, is described, figuri4 and differentiated from ,other species of the genus Systok.

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Publication Date
Sat Sep 30 2017
Journal Name
College Of Islamic Sciences
Education of Imam Sajjad (peace be upon him)
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If the living nations take care of the lives of their great people and their elderly, they will have the statues, build memorials and teach them their lives for generations, because they see this as support for their civilizations and to build their vocation. Their work, their knowledge, and their walk are living models that lead them to progress and happiness and achieve their desired good.
   And Imam Ali bin Hussein carpet (), which came as a real extension of the school of the Prophet Muhammad Muhammad bin Abdullah () and the school of his grandfather Ali bin Abi Talib ().
   For this purpose, this research sheds light on the educational curriculum when the Imam of the carpet (peace be upo

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