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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
Sat Feb 01 2025
Journal Name
Saudi Medical Journal
Spectrum and classification of ATP7B variants with clinical correlation in children with Wilson disease
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Publication Date
Thu Dec 01 2016
Journal Name
Iraqi Journal Of Science
Callus Induction and Proliferation as Affected by EMS and UV-B Mutagens in Rice (Oryza sativa L.) Genotypes
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Seeds of the two rice genotypes namely Amber 33 (A33) and Amber Baghdad (AB) were divided into two groups; the first was presoaked in different concentrations of ethyl methane sulphonate (EMS) as chemical mutagen for different duration times (3, 6 and 12) hrs, and the other was exposed to different exposure times of ultra violate (UV-B) radiation (280-320 nm) as physical mutagen for different times (20, 40 and 60) min at room temperature. Treated and non-treated seeds were transferred into the callus induction medium containing 2.5 mg/L 2,4- dichlorophenoxy acetic acid (2,4-D) and 0.5 mg/L benzyl adenine (BA) under aseptic conditions. Calli were divided into two groups the first was treated with several EMS concentrations (0.0, 0.50. 1.0, 1

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Publication Date
Sun Dec 16 2018
Journal Name
Al-academy
Reflection of political variables in the design of the Journal cover
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the political changeable is important reflection in areas of life and the designers tried to high light it in the cover of Journal promised time Journal a fertile square to show reflection of political changeable, and triad  to  search  the  current  path. The  first  chapter organized according to axes, problem of  research formulated according to question:- what are reflections of political changeable in magazine cover?

    The importance of research depth of specialized approach on level of technical and stylistic as ago al ago as in: the baring of political changeable in design of journal's cover. The research moves in cognitive border from 2013 to 2017 and selection of t

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Publication Date
Fri Jul 19 2024
Journal Name
Applied Science And Engineering Progress
Multicomponent Equilibrium Isotherms and Kinetics Study of Heavy Metals Removal from Aqueous Solutions Using Electrocoagulation Combined with Mordenite Zeolite and Ultrasonication
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Combining different treatment strategies successively or simultaneously has become recommended to achieve high purification standards for the treated discharged water. The current work focused on combining electrocoagulation, ion-exchange, and ultrasonication treatment approaches for the simultaneous removal of copper, nickel, and zinc ions from water. The removal of the three studied ions was significantly enhanced by increasing the power density (4–10 mA/cm2) and NaCl salt concentration (0.5–1.5 g/L) at a natural solution pH. The simultaneous removal of these metal ions at 4 mA/cm2 and 1 g NaCl/L was highly improved by introducing 1 g/L of mordenite zeolite as an ion-exchanger. A remarkable removal of heavy metals was reported

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Publication Date
Sat Apr 01 2017
Journal Name
Desalination
Heat transfer coefficients and yield analysis of a double-slope solar still hybrid with rubber scrapers: An experimental and theoretical study
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Publication Date
Fri Jul 19 2024
Journal Name
Applied Science And Engineering Progress
Multicomponent Equilibrium Isotherms and Kinetics Study of Heavy Metals Removal from Aqueous Solutions Using Electrocoagulation Combined with Mordenite Zeolite and Ultrasonication
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Combining different treatment strategies successively or simultaneously has become recommended to achieve high purification standards for the treated discharged water. The current work focused on combining electrocoagulation, ion-exchange, and ultrasonication treatment approaches for the simultaneous removal of copper, nickel, and zinc ions from water. The removal of the three studied ions was significantly enhanced by increasing the power density (4–10 mA/cm2) and NaCl salt concentration (0.5–1.5 g/L) at a natural solution pH. The simultaneous removal of these metal ions at 4 mA/cm2 and 1 g NaCl/L was highly improved by introducing 1 g/L of mordenite zeolite as an ion-exchanger. A remarkable removal of heavy metals was reported

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Publication Date
Thu Dec 15 2022
Journal Name
Al-academy
The art of adornment and make-up in the ancient civilizations of Mesopotamia and the old country of Yemen as a model
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This research sheds light on those discrepancies in the use of ornaments, adornment and perfumes, as well as the art of cosmetics, in two important civilizations, namely, the Mesopotamian civilization as the earlier civilization, and the civilization of Yemen, which represents the first Arab civilization. Through the foregoing, our research includes two topics, the first topic included the history of the use of decorations, ornaments and perfumes in the civilization of Mesopotamia, while the second topic included the study of ornaments, adornment and cosmetic art in the ancient civilization of Yemen. And then the research came out with a number of conclusions that the researcher considers very important to highlight the differences and f

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Publication Date
Sat Feb 14 2026
Journal Name
Journal Of Administration And Economics
Using dynamic Fuzzy programming to control the storage of some Department of Commerce stores
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In this research was to use the method of classic dynamic programming (CDP) and the method of fuzzy dynamic programming (FDP) to controlling the inventory in N periods and only one substance ,in order to minimize the total cost and determining the required quantity in warehouse rusafa principal of the ministry of commerce . A comparison was made between the two techniques، We found that the value of fuzzy total cost is less than that the value of classic total cost

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Publication Date
Sun Dec 30 2018
Journal Name
Journal Of Pure And Applied Microbiology
Mixture Design of Experiments for the Optimization of Carbon Source for Promoting Undecylprodigiosin and Actinorhodin Production
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Publication Date
Fri Dec 01 2023
Journal Name
Baghdad Science Journal
Fabrication of PVC Enrofloxacin-Selective Electrodes for Estimating Enrofloxacin in Pure Form and as Preparation Formula:
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This study explored the development and qualities of the response of electrochemical properties of enrofloxacin-selective electrodes using precipitation based on producing phosphotungstic, after utilizing a matrix of polyvinyl chloride (PVC) and dibutyl phthalate or dibutyl phosphate as a plasticizer. The resulting membrane sensors were an enrofloxacin-phosphotungstic electrode (sensors 1) and an ENR-DOP-PTA electrode (sensors 2). Linear responses of (ENR-DBPH-PTA) and (ENR-DOP-PTA) within the concentration ranges of 2.1×10-6-10-1 and 3.0×10-6-10-2 mol. L-1, respectively, for both sensors were observed. Slopes of 51.61±0.24 and 39.40± 0.16 mV/decade and pH ranges equal to 2.5-8.5

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