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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
Fri Mar 01 2013
Journal Name
Experimental Parasitology
An Acanthamoeba castellanii metacaspase associates with the contractile vacuole and functions in osmoregulation
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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Indian Academy Of Oral Medicine And Radiology
Salivary biomarkers (Vitamin D, Calcium, and Estrogen Hormone) in postmenopausal women with osteoporosis
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Publication Date
Wed May 10 2023
Journal Name
Dermatology Research And Practice
Interleukin-15 and Tumor Necrosis Factor-α in Iraqi Patients with Alopecia Areata
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Background. Alopecia areata (AA) is a common form of noncicatricial hair loss of unknown cause, affecting 0.1-0.2% of the general population. Most evidence supports the hypothesis that it is disease of the hair follicle of autoimmune nature mediated by T-cells, with important cytokine role. Objective of the Study. The objective of this study is to study the association and changes in serum levels of interleukin-15 (IL-15) and tumor necrosis factor-α (TNF-α) in patients with AA in relation to the type, activity, and disease duration. Patients and Methods. Thirty-eight patients with AA and 22 individuals without the disease as controls were enrolled in this case-controlled study conducted in the Department of Dermatology in the Al-K

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Publication Date
Fri Apr 01 2022
Journal Name
Baghdad Science Journal
Iron (II) Determination in Lipstick Samples using Spectrophotometric and Microfluidic Paper-based Analytical Device (µPADs) Platform via Complexation Reaction with Iron Chelator 1, 10-phenanthroline: A Comparative Study
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This study was undertaken to introduce a fast, accurate, selective, simple and environment-friendly colorimetric method to determine iron (II) concentration in different lipstick brands imported or manufactured locally in Baghdad, Iraq. The samples were collected from 500-Iraqi dinars stores to establish routine tests using the spectrophotometric method and compared with a new microfluidic paper-based analytical device (µPAD) platform as an alternative to cost-effective conventional instrumentation such as Atomic Absorption Spectroscopy (AAS). This method depends on the reaction between iron (II) with iron(II) selective chelator 1, 10-phenanthroline(phen) in the presence of reducing agent hydroxylamine (HOA) and sodium acetate (NaOAc) b

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Publication Date
Fri Mar 15 2024
Journal Name
2024 International Conference On Distributed Computing And Optimization Techniques (icdcot)
Reconfigurable Microstrip Antenna Design Fifth Generation (5G) System
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Publication Date
Sun Jun 12 2011
Journal Name
Baghdad Science Journal
Java Applet Technology for Design Interference Optical Coating
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Java is a high-level , third generation programming language were introduced Javaoptics Open Source Physics (OSP) as a new simulation for design one of the most important interference optical coating called antireflection coating. It is recent developments in deign thin-film coatings. (OSP) shows multiple beam interferences from a parallel dielectric thin film and the evolution of reflection factors. It is simple to use and efficiently also can serve educational purposes. The obtained results have been compared with needle method

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Publication Date
Thu Sep 01 2016
Journal Name
Photonics And Nanostructures - Fundamentals And Applications
Design guideline for plasmonic 16-QAM optical modulator
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Publication Date
Tue Sep 01 2020
Journal Name
Microprocessors And Microsystems
Design considerations for a microprocessor-based Doppler radar
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Publication Date
Fri Aug 31 2012
Journal Name
Al-khwarizmi Engineering Journal
Design a Security Network System against Internet Worms
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 Active worms have posed a major security threat to the Internet, and many research efforts have focused on them. This paper is interested in internet worm that spreads via TCP, which accounts for the majority of internet traffic. It presents an approach that use a hybrid solution between two detection algorithms: behavior base detection and signature base detection to have the features of each of them. The aim of this study is to have a good solution of detecting worm and stealthy worm with the feature of the speed. This proposal was designed in distributed collaborative scheme based on the small-world network model to effectively improve the system performance.

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Publication Date
Tue Apr 01 2014
Journal Name
Journal Of Economics And Administrative Sciences
Design Consolidate Cost Accounting System For Economic Entities
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      The Costing Accounting is one the analytic tools which plays important role by support the management in planning&  control and decisions-making ,as it became attendant necessity to establish any project whether industrial ,commercial ,service or agriculture ..etc.

     The consolidated accounting system has committed the companies to have their active costing system in which the management can obtain their own data, but we found most of the economic units face problems of applying the costing system because of reasons related to the system design itself or might be related to the requirements of the application success.   

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