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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
Wed Nov 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
Biodegradation of Imidacloprid by the Local Isolate Rhizobium pusense
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Imidacloprid is systemic insecticide (1-[(6-chloro-3-pyridinyl) methyl]-N-nitro-2-imidazolidinimine) and the world’s most widely used has significant efficacy against a broad variety of pests and a unique mode of action by using it spreader and irrigation. The persistence of this pesticide in the soil means that it causes environmental damage that must be cleaned up. In this study collected and identified the best bacteria isolate that breakdown imidacloprid from the Plant Protection Director in Baghdad, which has been using neonicotinoid pesticides for years in their own greenhouse for pest control. Using high-performance liquid chromatography HPLC to measuring the residual concentrations of imidacloprid in MSM media at a concentration o

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Publication Date
Sat Jan 01 2022
Journal Name
Ieee Access
Fast Computation of Hahn Polynomials for High Order Moments
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Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Spectrophotometric determination of cefixime by charge transfer complex formation
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Simple, sensitive and economical spectrophotometric methods have been developed for the determination of cefixime in pure form. This method is based on the reaction of cefixime as n-electron donor with chloranil to give highly colored complex in ethanol which is absorb maximally at 550 nm. Beer's law is obeyed in the concentration ranges 5-250 µg ml-1 with high apparent molar absorptivities of 1.52×103 L.mole-1. cm-1.

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Publication Date
Tue Aug 01 2017
Journal Name
International Journal Of Scientific & Engineering Research
Integrated System of Information hiding by Applying Three levels
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MB Mahmood, BN Dhannoon

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Publication Date
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
The Effect of Grain Boundaries on Schottky Diode Parameters
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The activation energy and optical band gap of different regions (p-type) polysilicon have been measured. Both microscopic studies and current-voltage characteristics of diodes prepared on different surface regions were carried out. Comparison of diodes parameters and microscopic studies indicate that the type of angles between boundaries has a significant effect on diodes parameters while the boundary lengths per unit area has less effect. The mechanism of Al-interaction with grain boundaries and their intersecting points at different temperature were also studies. The X-ray fluorescence spectrometry has been used for detection of diffused A1%.

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Publication Date
Sun Apr 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
The influence of human resources Accounting on cost reduction
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The development of human resources training programs has an applied and important role in the preparation of human cadresin terms of capacity to absorb technical sciences and skills and scientific and practical practices at faster rates in order to bealighed with continous development. Hence the recognition of the significant role that human resources play in the economy of any country,which has stressed the interest towards the economic unity of the qualified staff that it needsin atimely manner through the ongoing training process in the era of high technology day by  day  In this regard ,the current research deal with accounting of human resources and its impact on reducing costs in the military establishment and the

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Publication Date
Thu Mar 30 2023
Journal Name
Journal Of Economics And Administrative Sciences
The Effect of Internal Marketing on Organizational Citizenship Behavior
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The aim of this paper is to determine the effect of internal marketing through three dimensions: vision, development, and reward - on organizational citizenship behavior in three private universities in Iraq. Organizations’ view of their members as internal customers could be made them more realistic in dealing with the reasons for leaving and going to other organizations. This can promote business organizations to build an organizational environment that contributes to making the organization look like the homeland of those workers. The research method is descriptive and analytical. The tool for data collection was the questionnaire. Statistical software (SPSS V.23 and AMOS V.23) was used to analyze the data. The research sample was r

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Publication Date
Sun Dec 02 2012
Journal Name
Baghdad Science Journal
Stability of Back Propagation Training Algorithm for Neural Networks
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In this paper, we derive and prove the stability bounds of the momentum coefficient µ and the learning rate ? of the back propagation updating rule in Artificial Neural Networks .The theoretical upper bound of learning rate ? is derived and its practical approximation is obtained

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Publication Date
Fri Jun 01 2007
Journal Name
Journal Of The College Of Languages (jcl)
David Hare's Teeth 'n' Smiles: A Drama of Disintegration
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David Hare (b.1947) is one of the most critically acclaimed, contemporary British dramatists. A playwright, director and filmmaker, he has written more than thirty plays for the stage and seven original screen plays for cinema and TV (Susan Emerling, p.1). He began his dramatic career in the late sixties. Along with such dramatists as Howard Brenton and Trevor Griffiths, he writes in the aftermath of the "Angry Young Men" tradition of John Osborne. It is a well-known fact that the element of anger continued in the drama of the 1960s and became even more radicalized after the social, cultural and political unrests of 1968 by the dramatists of the "second wave" to whom Hare belongs (John Russell Taylor, p.14). Setting his plays in a variet

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Publication Date
Thu Jun 30 2011
Journal Name
Al-khwarizmi Engineering Journal
Evaluating the Performance of Sharq Dijila Water Treatment Plant
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The study aims mainly to evaluate the performance of Sharq Dijila water treatment plant in removing turbidity for the period of 1-4-2001 to 31-3-2004. Daily data for turbidity of raw, clarified, filtered, and supplied water were analyzed. The results of the study showed that there is a wide variation in turbidity levels of raw water fluctuating between 10-1000 NTU with mean value of 41.3 NTU. Turbidity values of the clarified water varied between 1.4-77 NTU. Based on the turbidity value of 10 NTU and 20 NTU (the design maximum turbidity) the readings gave an acceptable percentage of 32.4% and 86% respectively. The turbidity of filtered water ranged between 0.2-4.5 NTU which are completely in compliance with Iraqi and WHO standards. In ac

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