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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
Tue Dec 03 2024
Journal Name
African Journal Of Biological Sciences
Antibacterial effect of plantago major extract on staphylococcus aureus biofilm
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The ability of microorganisms to attach to living and non-living surfaces and create a biofilm is the cause of numerous long-lasting illnesses, as well as their strong resistance to drugs. Bacterial biofilms consist of intricate assemblies of immobile bacteria. These are located in an extracellular matrix and adhere to various surfaces for a long period. The present study evaluated the antibacterial effectiveness of Plantago major extract against Staphylococcus aureus biofilm. The specimens analyzed in this investigation were skin infections of clinical origin. The current study was not previously studied, particularly in terms of S. aureus biofilm breakdown and inhibition. The disc diffusion method was used to test the antimicrobial activi

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Publication Date
Mon Oct 01 2018
Journal Name
World Journal Ofexperimentalbiosciences
transformation of Saccharomyces cerevisiae by PET plasmid using lithium acetate
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Publication Date
Sun Jun 30 2024
Journal Name
African Journal Of Biological Sciences
Antibacterial effect of plantago major extract on staphylococcus aureus biofilm
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The ability of microorganisms to attach to living and non-living surfaces and create a biofilm is the cause of numerous long-lasting illnesses, as well as their strong resistance to drugs. Bacterial biofilms consist of intricate assemblies of immobile bacteria. These are located in an extracellular matrix and adhere to various surfaces for a long period. The present study evaluated the antibacterial effectiveness of Plantago major extract against Staphylococcus aureus biofilm. The specimens analyzed in this investigation were skin infections of clinical origin. The current study was not previously studied, particularly in terms of S. aureus biofilm breakdown and inhibition. The disc diffusion method was used to test the antimicrobial activi

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Publication Date
Thu Apr 09 2020
Journal Name
Optoelectronics And Advanced Materials – Rapid Communications
Facile synthesis of Cu2FeSnSe4 nanoparticles for solar energy water splitting
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Well-dispersed Cu2FeSnSe4 (CFTSe) nanoparticles were first synthesized using the hot-injection method. The structure and phase purity of as-synthesized CFTSe nanoparticles were examined by X-ray diffraction (XRD) and Raman spectroscopy. Their morphological properties were characterized by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). The average particle sizes of the nanoparticles were about 7-10 nm. The band gap of the as-synthesized CFTS nanoparticles was determined to be about 1.15 eV by ultraviolet-visible (UV-Vis) spectrophotometry. Photoelectrochemical characteristics of CFTSe nanoparticles were also studied, which indicated their potential application in solar energy water splitting.

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Publication Date
Mon Feb 04 2019
Journal Name
Journal Of The College Of Education For Women
The Effect of Speaking Strategies on Iraqi EFL College Students
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The present study deals with the effect of teaching speaking Strategies (SS) on
EFL Iraqi College students. The use of speaking strategies not only solves learners’
communication problems, but also enhances the learner’s interaction in target language,
and improves their oral proficiency .The aim of the study is to find out the effect of
teaching SS used by EFL College students .The learner of the first stage is population of
the study at the Department of English, College of Education /Ibn-Rushd .The sample
consists of (60) students distributed on experimental group(A) as well as control
group(B) each group contains (30) students . In order to achieve the aim of the study,
questionnaire has been constructed t

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Publication Date
Mon Nov 05 2018
Journal Name
Iraqi National Journal Of Nursing Specialties
Assessment of Paramedical Specialty Students' Knowledge about Swine Flu Pandemic
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Objectives: This study aims to assess the knowledge, regarding Swine Flu pandemic among a sample of paramedical
specialty students of Medical Technology Institute (Baghdad).
Methodology: The study sample included (110) male and female students, randomly selected, and data was collected by
previously prepared questionnaire including different questions covering different clinic-epidemiological aspects of the
disease and followed by statistical analysis using simple binomial tests and average percentage of correct answers.
Results: The higher percentage of correct responses regarding causative virus 83%, it is respiratory disease 83%,
transmission among people through the droplets 83%, and by touching contaminated surface

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Publication Date
Mon Jun 01 2015
Journal Name
Iraqi Journal Of Science
Simulation of Solar Coronal Magnetic Field Using Potential Field Model
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In this paper, 3D simulation of the global coronal magnetic field, which use observed line of sight component of the photosphere magnetic field from (MDI/SOHO) was carried out using potential field model. The obtained results, improved the theoretical models of the coronal magnetic field, which represent a suitable lower boundary conditions (Bx, By, Bz) at the base of the linear force-free and nonlinear force free models, provides a less computationally expensive method than other models. Generally, very high speed computer and special configuration is needed to solve such problem as well as the problem of viewing the streamline of the magnetic field. For high accuracy special mathematical treatment was adopted to solve the computation comp

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Publication Date
Wed Dec 30 2015
Journal Name
Mathematical Theory And Modeling
On the stability of an SIS epidemic model involving treatment
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The objective of this paper is to study the stability of SIS epidemic model involving treatment. Two types of such eco-epidemiological models are introduced and analyzed. Boundedness of the system is established. The local and global dynamical behaviors are performed. The conditions of persistence of the models are derived.

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Publication Date
Wed Mar 10 2021
Journal Name
Baghdad Science Journal
linear equivalence determination of key-stream sequence using Z-Transform
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the research ptesents a proposed method to compare or determine the linear equivalence of the key-stream from linear or nonlinear key-stream

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Publication Date
Wed Aug 03 2016
Journal Name
Technology Reports Of Kansai University
Some statistical results for solution type of the Inequalities system
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