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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 May 01 2016
Journal Name
International Journal Of Computer Applications
Lossless Image Compression using Adaptive Predictive Coding of Selected Seed Values
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Publication Date
Mon Jan 01 2024
Journal Name
Journal Of Engineering
Improvement Marshall Properties of Hot Mix Asphalt Concrete Using Polyphosphoric Acid
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Modified asphalt is considered one of the alternatives to address the problems of deficiencies in traditional asphalt concrete, as modified asphalt addresses many of the issues that appear on the pavement layers in asphalt concrete, resulting from heavy traffic and vehicles loaded with loads that exceed the design loads and the large fluctuations in the daily and seasonal temperatures of asphalt concrete. The current study examined the role of polyphosphoric acid (PPA) as a modified material for virgin asphalt when it was added in different proportions (1%, 2%, 3%, 4%) of the asphalt weight. The experimental program includes the volumetric characteristics associated with the Marshall test, the physical properties, and th

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Publication Date
Mon Jun 01 2015
Journal Name
Journal Of Engineering
Mechanical Properties Of AA 6061-T6 Aluminum Alloy Friction Stir Welds
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The different parameters  on  mechanical  and  microstructural  properties  of  aluminium  alloy  6061-T6 Friction  stir-welded  (FSW) joints  were investigated in the  present study. Different welded  specimens were produced by employing variable rotating  speeds and welding speeds. Tensile strength of the produced joints  was tested at room  temperature and the the effecincy was assessed, it was 75% of the base metal at rotational speed 1500 rpm and weld speed 50 mm/min. Hardness of various zones of FSW welds are presented and  analyzed by  means of  brinell hardness number . Besides to thess tests the bending properties  investigat

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis of Polyimides derived from 2,6-diamino-4-methyl-1,3,5-triazine
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This work included synthesis of several new polymers of polyacryloyl chloride in two steps . The first step the included the reaction of N-( sub. or un sub. benzoyl and sub. or un sub. acetyl ) amidyl sub. 2,6- diamino -4-methyl-1,3,5-triazine (1-5) by condensation of many substituted acid chlorides with 2,6- diamino -4-methyl-1,3,5-triazine . While the second step included the reaction of polyacryloyl chloride with the produced compounds (1-5) in step (1) in the presence amount triethyl amine (Et3N) to obtain new polyimides (6-10). The prepared compounds were characterized by UV. , FT-IR, and some of them by 1H-NMR and 13C- NMR spectroscopy.

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Publication Date
Thu Jul 01 2021
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
A proposed encryption technique of different texts using circular link lists
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Publication Date
Sun Apr 30 2023
Journal Name
Sabrao Journal Of Breeding And Genetics
PATH COEFFICIENT ANALYSES OF INTRODUCED RICE VARIETIES UNDER DIFFERENT PLANTING DISTANCES
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Five rice (Oryza sativa L.) cultivars (N22, Amber, Moroberekan, Kinandang Patong, and Azucena) underwent path coefficient analysis across three plant spacings (15 cm × 15 cm, 20 cm × 20 cm, and 25 cm× 25 cm) in the summer of 2017 at the College of Agricultural Engineering Sciences, University of Baghdad, Al-Jadriya, Iraq. The experiment proceeded in a randomized complete block design (RCBD) with a split-plot arrangement and three replications. The main plots included three planting distances, and the subplot comprised five varieties. The traits studied were plant height, flag leaf area, number of tillers, panicle number, length and branches, grains per panicle, 1000-grain weight, and the percentage of unfilled grains. The results

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Publication Date
Sun Jun 20 2021
Journal Name
Baghdad Science Journal
Community Perception on Smart Engagement: Case of Kubang Pasu Local Government
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Implementing smart community engagement should consider careful planning and collaboration with numerous stakeholders, including the community. The technology and program must be designed to frame its purpose and should link back to specific goals of implementing smart community engagement. Digital services do not guarantee a smart engagement between the community and the local government. This is the case for the Kubang Pasu local government where several online services have been provided in their attempt to implement the smart community concept. However, understanding on the preferences of features and requirements of existing web-based systems and the impact of these systems is lacking. Therefore, a perception study needs to be condu

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Publication Date
Sun Dec 06 2009
Journal Name
Baghdad Science Journal
Antimicrobial activity of grape fruit seed crude extract on microbial growth
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Antimicrobial and antiyeast activity of ethanolic and aqueous extract of grape fruit seed (Citrus paradise ; Rutaceaa) was examined against 10 bacterial and 2 yeast strains. The level of the antimicrobial effects was established using an in vitro agar assay and minimum inhibitory concentration (MIC). In general ethanolic extract were more effective on gram positive bacteria than gram negative bacteria and strongest antimicrobial effect against Streptococcus pyogenes and Salmonella entritidis. Other tested bacteria and yeasts were sensitive to extract ranging from 4 to 16 mg/ml and more.

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Publication Date
Mon Sep 14 2020
Journal Name
British Journal Of Neurosurgery
Head injuries caused by the ritual of ‘Tatbir’: a neurosurgical perspective
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Publication Date
Thu Nov 01 2018
Journal Name
International Journal Of Computing And Digital Systems
The Perception of Information Security Threats Surrounding the Cloud Computing Environment
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