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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 Dec 04 2011
Journal Name
Baghdad Science Journal
Quantitative and Qualitative detect for cheat beef with chicken meat by immunological methods
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beef and chicken meat were used to get Sarcoplasim, the chicken Sarcoplasim were used to prepare antibody for it after injected in rabbit, the antiserums activity were 1/32 by determined with Immune double diffusion test, the self test refer to abele for some antiserums to detected with beef sarcoplasim, which it mean found same proteins be between beef and chicken meat, which it refer to difficult depended on this immune method to detect for cheat of chicken meat with beef, so the antibody for beef sarcoplasim were removed from serum by immune absorption step to produce specific serum against chicken sarcoplasim that it used in Immune double diffusion test to qualitative detect for cheat beef with 5% chicken meat or more at least, and the

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Publication Date
Mon Feb 07 2022
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
Mathematical connection skills and their relationship with productive thinking among secondary school students
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Publication Date
Sat Dec 15 2018
Journal Name
Journal Of The College Of Education For Women
Future Visions and its Relationship with Illegal Immigration among Next to Graduation Students
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The current study was concerned to address these gaps in literature by identifying: first level and type of future visions among the next graduation student, second level and type of future visions among the sample according to gender (Male- Female), third level of the illegal immigration among the sample, fourth level of the illegal immigration according to gender (Male, Female), and finally the relationship between future visions and illegal immigration. To achieve the aims of the current study, the researchers created a questionnaire for the future visions. The psychometric properties (e.g. face validity, structure validity, and reliability) were tested. Base on the current sample, results showed that the questionnaire had sound psych

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Publication Date
Mon Mar 20 2023
Journal Name
2023 International Conference On Information Technology, Applied Mathematics And Statistics (icitams)
Hybrid Color Image Compression Using Signals Decomposition with Lossy and Lossless Coding Schemes
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Publication Date
Wed May 18 2016
Journal Name
Al-academy
Stereotactic and its association with cognitive performance career: صلاح نوري محمود - ظبية محمد
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The importance of this study of the growing importance of perception of touch and its association with the job performance of industrial product since the perception stereotactic means he means practiced by the individual through job performance and has assets of knowledge in the mind of the user and require him to mind the capabilities and knowledge cognitive following their individual focus Zhennea.oanfalh following their enthusiasm when using Sense of touch. The study in the first chapter of the research problem to reveal the role played by the process of cognition and its relationship with the touch function of the industrial product and the associated defect in performance and harder to use. The study also pointed to the research ob

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Publication Date
Tue Oct 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Comparison between Process Control Charts and Fuzzy Multinomial Control Charts with Practical Appliance
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     The control charts are one of the scientific technical statistics tools that will be used to control of production and always contained from three lines  central line and upper, lower lines to control quality of production and represents set of numbers so finally the operating productivity under control or nor than depending on the actual observations. Some times to calculating the control charts are not accurate and not confirming, therefore the Fuzzy Control Charts are using instead of Process Control Charts so this method is more sensitive, accurate and economically for assisting decision maker to control the operation system as early time. In this project will be used set data fr

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Semi parametric Estimators for Quantile Model via LASSO and SCAD with Missing Data
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In this study, we made a comparison between LASSO & SCAD methods, which are two special methods for dealing with models in partial quantile regression. (Nadaraya & Watson Kernel) was used to estimate the non-parametric part ;in addition, the rule of thumb method was used to estimate the smoothing bandwidth (h). Penalty methods proved to be efficient in estimating the regression coefficients, but the SCAD method according to the mean squared error criterion (MSE) was the best after estimating the missing data using the mean imputation method

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Publication Date
Tue May 04 2021
Journal Name
International Journal Of Emerging Technologies In Learning (ijet)
Tactical thinking and its relationship with solving mathematical problems among mathematics department students
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This research aims to know the essence of the correlative relationship between tactical thinking and solving mathematical problems. The researchers followed the descriptive research method to analyze relations, as all students from the mathematics department in the morning study were part of the research group. The research sample of (100) male and female students has been chosen based on the arbitrators' views. The tools for studying the sample of research composed of (12) items of the multiple-choice test in its final form to measure tactical thinking and require establish-ing a test of (6) test-type paragraphs to solve mathematical problems. The findings showed that sample students' tactical thinking and their capacity to overcome mathem

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Publication Date
Wed Jan 01 2020
Journal Name
Iraqi Journal Of Science
Paper based glucose biosensor depending on SPCE modified with hemoglobin and silver nanoparticles
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The direct electron transfer behavior of hemoglobin that is immobilized onto screen-printed carbon electrode (SPCE) modified with silver nanoparticles (AgNPs) and chitosan (CS) was studied in this work. Cyclic voltametry and spectrophotometry were used to characterize the hemoglobin (Hb) bioconjunction with AgNPs and CS. Results of the modified electrode showed quasi-reversible redox peaks with a formal potential of (-0.245 V) versus Ag/AgCl in 0.1 M phosphate buffer solution (PBS), pH7, at a scan rate of 0.1 Vs-1. The charge transfer coefficient (α) was 0.48 and the apparent electron transfer rate constant (Ks) was 0.47 s-1. The electrode was used as a hydrogen peroxide biosensor with a linear response over 3 to 240 µM and a detection li

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Scopus
Publication Date
Sat Jun 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
Compared Some Estimators Ordinary Ridge Regression And Bayesian Ridge Regression With Practical Application
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Maulticollinearity is a problem that always occurs when two or more predictor variables are correlated with each other. consist of the breach of one basic assumptions of the ordinary least squares method with biased estimates results, There are several methods which are proposed to handle this problem including the  method To address a problem  and  method To address a problem , In this research a comparisons are employed between the biased   method and unbiased   method with Bayesian   using Gamma distribution  method  addition to Ordinary Least Square metho

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