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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
Mon Jun 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Removal of COD from Petroleum refinery Wastewater by Electro-Coagulation Process Using SS/Al electrodes
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Abstract<p>In the present study, the effectiveness of a procedure of electrocoagulation for removing chemical oxygen demand (COD) from the wastewater of petroleum refinery has been evaluated. Aluminum and stainless steel electrodes were used as a sacrificial anode and cathode respectively. The effect of current density (4-20mAcm<sup>−2</sup>), pH (3-11), and NaCl concentration (0-4g/l) on efficiency of removal of chemical oxygen demand was investigated. The results have shown that increasing of current density led to increase the efficiency of COD removal while increasing NaCl concentration resulted in decreasing of COD removal efficiency. Effect of pH was found to be lowering COD re</p> ... Show More
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Publication Date
Wed Nov 01 2023
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
The Impact of Implementing a Pharmacist-led Deprescribing Program on Medication Adherence among Hemodialysis Patients
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Background: One way to target polypharmacy and inappropriate medication in hemodialysis (HD) patients is with medication deprescribing. Objective: To assess the impact of implementing a pharmacist-led deprescribing program on medication adherence among HD patients. Method: A prospective interventional, one-group pretest-posttest-only design study was conducted at a hemodialysis center in Wasit Governorate, Iraq. Medication reconciliation followed by medication review based on the deprescribing program was done for all eligible patients, and the patients were monitored for three months for any possible complications. Results: Two hundred and seventy patients were screened for eligibility. Only one hundred and eighteen were enrolled i

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Publication Date
Wed Jan 01 2020
Journal Name
Periodicals Of Engineering And Natural Sciences
Forecasting the exchange rate of the Iraqi dinar against the US dollar using Markov chains
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Publication Date
Sat Sep 30 2023
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The effect of cognitive sharing on strategic anxiety: Analytical research into the Iraqi Airways Company
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The current research aims to test the effect of knowledge sharing in its dimensions represented by(individual dimension, organizational dimension, and technological dimension), In reducing the strategic Anxiety of Iraqi Airways, In view of the importance of the two variables for the company from the perspective of society and the sample resulting from directing various organizational phenomena to reduce its strategic Anxiety, As a goal, it should be viewed from multifaceted perspectives(uncertainty, relational disorder, competitive disorder, resource depletion), And it was embodied by choosing the descriptive, exploratory approach, as it is the most appropriate in that aspect, so that the research questionnaire is one of solid scientific

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Publication Date
Fri Jan 01 2021
Journal Name
Desalination And Water Treatment
Electrosorption of cadmium ions from the aqueous solution by a MnO2/carbon fiber composite electrode
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The nanostructured MnO2 /carbon fiber (CF) composite electrode was prepared using the anodic electrodeposition process. The crystal structure and morphology of MnO2 particles were determined with X-ray diffraction and field-emission scanning electron microscopy. The electrosorptive properties of the prepared electrode were investigated in the removal of cadmium ions from aqueous solution, and the effect of pH, cell voltage, and ionic strength was optimized and modeled using the response surface methodology combined with Box–Behnken design. The results confirm that the optimum conditions to remove Cd(II) ions were: pH of 6.03, a voltage of 2.77 V, and NaCl concentration of 3 g/L. The experimental results showed a good fit for the Freundli

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Publication Date
Sat Jun 01 2013
Journal Name
Alustath Journal
The Effect of Proposed Teaching Listening Strategies Programme on Iraqi EFL University Students Listening Comprehension
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Listening comprehension of Iraqi EFL college students are not given time for practice, and incorporate in the programme of the Department of English, therefore, students are not well-prepared to comprehend the spoken language also the Iraqi EFL College students are deficient in comprehending the spoken English. So, listening strategies require a larger amount of consistent practice. The present study aims at finding out the effect of teaching the proposed listening strategies programme on EFL university students' listening comprehension. The sample consists of 104 of 1st year college students at the Department of English Language, College of Education Ibn-Rushed for Humanities. The programme deals with the following strategies: summrazing-n

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Publication Date
Tue Jun 01 2021
Journal Name
مجلة جامعة الانبار للعلوم البدنیة والریاضیة
The effect of the flipped classroom on cognitive achievement Some basic football skills for students
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The aim of the research is to design a test with cognitive achievement through the use of the inverted class strategy for some basic soccer skills for gyms for first-average students, within the curriculum of the Ministry of Education, where the researcher used the experimental approach. For the same division (B) and the number of each group (10) students, i.e. the total total of the research sample (20) students, and the pre-test for the research sample was applied through the design of the test prepared by the research after which the educational program with the strategy was applied to the research sample and continued (8) weeks after Completion of the tutorial has been post-tested for the research sample, In it, he reached significant r

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Publication Date
Sat Jul 22 2023
Journal Name
Journal Of Engineering
Effect of Fire Flame (High Temperature) on the Self Compacted Concrete (SCC) One Way Slabs
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Experimental work was carried out to investigate the effect of fire flame (high temperature) on specimens of one way slabs using Self Compacted Concrete (SCC). By using furnace manufactured for this purpose, twenty one reinforced concrete slab specimens were exposed to direct fire flame. All of specimens have the same dimensions. The slab specimens were cooled in two types, gradually by left them in the air and suddenly by using water. After that the specimens were tested under two point loads, to study, the effect of
different: temperature levels (300ºC, 500ºC and 700ºC), and cooling rate (gradually and sudden cooling conditions) on the concrete compressive strength, modulus of rupture, flexural strength and the behavior of reinf

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Publication Date
Sun Sep 27 2020
Journal Name
Journal Of The College Of Education For Women
The Effect of Using Online Automated Feedback on Iraqi EFL Learners’ Writings at University Level
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Feedback on students’ assignments can be done in many different ways. Nowadays, the growing number of students at universities has increased the burden on the instructors to give feedback on students’ writings quickly and efficiently. As such, new methods of modern online automated feedback tools, such as Hemingway app and ecree,are used to assist and help instructors. Hence, this research is an explanatory study to examine the effect of using the online automated feedback on some Iraqi EFL learners’ writings at the university level. The study comprised 60 students enrolled in an English language course at the University of Anbar. They were divided randomly into two groups, experi

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Publication Date
Sat Jan 01 2022
Journal Name
Indonesian Journal Of Electrical Engineering And Computer Science
Construct an efficient distributed denial of service attack detection system based on data mining techniques
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<span>Distributed denial-of-service (DDoS) attack is bluster to network security that purpose at exhausted the networks with malicious traffic. Although several techniques have been designed for DDoS attack detection, intrusion detection system (IDS) It has a great role in protecting the network system and has the ability to collect and analyze data from various network sources to discover any unauthorized access. The goal of IDS is to detect malicious traffic and defend the system against any fraudulent activity or illegal traffic. Therefore, IDS monitors outgoing and incoming network traffic. This paper contains a based intrusion detection system for DDoS attack, and has the ability to detect the attack intelligently, dynami

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