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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 Nov 01 2024
Journal Name
Journal Of Drug Delivery Science And Technology
Localized delivery of healing stimulator medicines for enhanced wound treatment
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Publication Date
Tue Mar 12 2019
Journal Name
Al-khwarizmi Engineering Journal
Optimization Drilling Parameters of Aluminum Alloy Based on Taguchi Method
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This paper focuses on the optimization of drilling parameters by utilizing “Taguchi method” to obtain the minimum surface roughness. Nine drilling experiments were performed on Al 5050 alloy using high speed steel twist drills. Three drilling parameters (feed rates, cutting speeds, and cutting tools) were used as control factors, and L9 (33) “orthogonal array” was specified for the experimental trials. Signal to Noise (S/N) Ratio and “Analysis of Variance” (ANOVA) were utilized to set the optimum control factors which minimized the surface roughness. The results were tested with the aid of statistical software package MINITAB-17. After the experimental trails, the tool diameter was found as the most important facto

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Publication Date
Sun Mar 01 2026
Journal Name
Journal Of Al-qalam University College
Procedural Legislative Policy for the Exercise of Preventive Public Interest
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Judicial proceedings require the judge to activate and employ his intellectual and philosophical faculties in order to arrive at a truth that is as close as possible to factual reality, which constitutes the objective sought by all procedural legislations. Among the means to which the judge resorts, within the framework of procedural laws and for the purpose of achieving the highest possible degree of procedural effectiveness in the context of civil litigation, are the concept of legal fiction and the idea of purpose (teleology). Through these mechanisms, the judge confronts certain technical difficulties related to the drafting of some procedural rules, as well as practical difficulties associated with the application of the provisions of

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Publication Date
Wed Jan 01 2020
Journal Name
Proceedings Of The 2020 2nd International Conference On Sustainable Manufacturing, Materials And Technologies
The impact of toxicant on the food chain ecological model
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Publication Date
Sun Jan 01 2017
Journal Name
Ieee Access
On Computational Aspects of Tchebichef Polynomials for Higher Polynomial Order
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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
Bioremediation of Petroleum Hydrocarbons Contaminated Soil using Bio piles System
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This study was focused on biotreatment of soil which polluted by petroleum compounds (Diesel) which caused serious environmental problems. One of the most effective and promising ways to treat diesel-contaminated soil is bioremediation. It is a choice that offers the potential to destroy harmful pollutants using biological activity.

Four bacterial strains were isolated from diesel contaminated soil samples. The isolates were identified by the Vitek 2 system, as Sphingomonas paucimobilis, Pentoae species, Staphylococcus aureus, and Enterobacter cloacae. The potential of biological surfactant production was tested using the Sigma 703D stand-alone tensiometer showed

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Publication Date
Thu Feb 01 2024
Journal Name
Ain Shams Engineering Journal
Performance enhancement of high degree Charlier polynomials using multithreaded algorithm
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Publication Date
Fri Dec 01 2023
Journal Name
Baghdad Science Journal
Effect of Celery (Apium graveolens L.) Microgreens on Drosophila melanogaster
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Celery (Apium graveolens L. ; family : Apiaceae) was often used as a spice in daily food. However, this plant contains many antioxidant compounds useful for attenuating neurodegenerative disorders including Parkinson's disease. Planting celery in the form of microgreens harvested 15 days was expected to increase the content of bioactive compounds. In the current study, we intended to evaluate the neuromodulatory potential of methanol extract of celery microgreens on fruit flies (Drosophila melanogaster Meigen : family Drosophilidae ; ordo : Diptera) which were exposed to paraquat. Neuroprotective capacity was assessed by survival rate, locomotor performance, lipid peroxidation and dopamine content after being treated wi

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Publication Date
Tue Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
The Impact of Merger strategy on human resources management practices
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The current research aims to test the impact of the strategy of merger (as an explanatory variable) in human resources management practices (as a response variable), and the importance of the subject being an important topic that mimics the Iraqi environment, where has seen many mergers that have not been addressed by former researchers in the field. In addition, the future prospects carry many mergers, and the problem of research was the lack of understanding among departments in how to manage the integration and deal with it, on the basis of scientific which reflected negatively on the practices of human resources management, and the research was based on two main hypotheses Six sub-hypotheses emerge to explore the correlation

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Publication Date
Sun Jun 01 2025
Journal Name
Journal Of Discrete Mathematical Sciences And Cryptography
Some results on the non-zero divisor graphs of Zn
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In this work, we study several features of the non-zero divisor graphs (ℵZD- graph) for the ring Zn of integer modulo n. For instance, the clique number, radius, girth, domination number, and the local clustering coefficient are determined. Furthermore, we present an algorithm that calculates the clique number and draws the non-zero divisor for the ring Zn.

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