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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 Sep 01 2023
Journal Name
Iranian Journal Of Veterinary Science And Technology
Investigation of bacterial contamination with Klebsilla and E. coli in the prepucal cavity of pubertal and adult age in caprine
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Scopus
Publication Date
Sat Oct 28 2017
Journal Name
The Emirates Journal For Engineering Research (ejer), Issn: 1022-9892
The theory of sustainable integral design: Integration in the sustainability of the Marshes in southern Iraq
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Publication Date
Sun Jun 30 2019
Journal Name
Journal Of The College Of Education For Women
(Evaluation and Mobility) As Two self-Organizing Posts for University Students
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One of the important goals in the learning process is to be effective learning through the self-direction of the learner , because it has an impact on the effort of learners , it is better to be a learner responsible for learning and independent of the acquisition of knowledge ,

اذ اكدتكثيرAs many have confirmed منFrom الدراساتStudies والادبياتAnd literature انthat فشلالكثير The failure of many منFrom الطلبةStudents فيin a تنظيمgroup المعلوماتthe information ومعالجتهاAnd processed اثناءduring عمليةProcess تعلمهمLearn them لاNo يرجعReturns الىto me انخفاضdrop فيin a درجةDegree ذكائهمTheir intelligence اوor عدمNo

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Publication Date
Thu Jan 01 2015
Journal Name
The International Journal Of Biotechnology,
LACTIC ACID AS SPACER BETWEEN POLY ACRYLIC ACID AND 4- AMINOANTIPYRINE
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Publication Date
Fri Jul 01 2022
Journal Name
Iop Conference Series: Earth And Environmental Science
Responding Wheat and Weeds for Seeding Rates and Herbicide as Well Its Effect on Yield and Yield Components
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Abstract<p>A field experiment was carried out during the seasons 2016 and 2017 in the farm of the Department of Field Crops Science, College of Agricultural Engineering Sciences-University of Baghdad to evaluate the effect of(Aminopyralid + Flurasulam, Coldinafop-propargyl and Flucarbazone-sodium) herbicides and seeding rate (100, 125 and 150) Kg.ha<sup>-1</sup> and the interaction between them in growth characteristics, grain and yield components in wheat (Var. IPA99). The results showed that herbicides used were significantly efficient in studied characteristics compared to weedy treatment. Herbicide Flucarbazone-sodium gave higher weed control after 60 and 90 days of spraying the he</p> ... Show More
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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Development of an Eco-Friendly Method for Iron Extraction and Determination in Pharmaceuticals Using Ciprofloxacin Drug as Chelating agent
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A method is developed for the determination of iron (III) in pharmaceutical preparations by coupling cloud point extraction (CPE) and UV-Vis spectrophotometry. The method is based on the reaction of Fe(III) with excess drug ciprofloxacin (CIPRO) in dilute H2SO4, forming a hydrophobic Fe(III)- CIPRO complex which can be extracted into a non-ionic surfactant Triton X-114, and iron ions are determined spectrophotometrically at absorption maximum of 437 nm. Several variables which impact on the extraction and determination of Fe (III) are optimized in order to maximize the extraction efficiency and improve the sensitivity of the method. The interferences study is also considered to check the accuracy of the procedure. The results hav

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Publication Date
Thu Jan 30 2020
Journal Name
Al-kindy College Medical Journal
Comparison between the Patterns of Common Breast Diseases Presenting as Breast Lumps in Pregnant and Non-Pregnant Married Women
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Background: Breast lump is one of the most common prevalent complaint of patients attending breast clinics.

Objective: To determine if there is any change in the pattern of common breast, diseases presenting as breast lumps between pregnant and non-pregnant women among patients attending Al-Elwiya Breast Clinic.

Methods: This is a cross – sectional study, with convent's patient sampling setting in AL-Elwiya Breast Cancer Early Detection Clinic from 1st Feb. to 1st May 2018, we collected data from patients with breast lumps including the age groups, pregnancy status, parity status, previous breast diseases, hormonal drugs, menstrual cycle, breast fe

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Publication Date
Sat Feb 01 2025
Journal Name
Advanced Journal Of Chemistry, Section A
Synthesis and Characterization of Heterocyclic Derivatives to Evaluate their Efficiency as Corrosion Inhibitors for Carbon Steel in Saline Medium
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This work includes preparation of Az, Qz, and Tz derivatives from the reaction of Schiff base (Sb) derivative with anthranilic acid, chloroacetyl chloride, and sodium azide, as well as, the characterization via FT-IR, 1H-NMR, and 13CNMR. The anticorrosion inhibition of these compounds was studied and the measurements of carbon steel (CS) corrosion in sodium chloride solution 3.5% (blank) and inhibitor in solutions were calculated at a temperature range of 293-323 K by the technique of electrochemical polarization. In addition, some thermodynamic and kinetic activation parameters for inhibitor and blank solutions (Ea⋇, ΔH⋇, ΔS⋇, and ΔG⋇) were determined. The results showed high inhibition efficacy for all the prepared compounds,

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Scopus (6)
Scopus
Publication Date
Wed Dec 11 2019
Journal Name
Journal Of The College Of Education For Women
Terrorism and Internal Displacement in Iraq: A Field Study in Baghdad
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    Terrorism is a serious problem for many societies today. This research aims to identify the impact of terrorism and displacement crisis on human security, which was a shock to the Iraqi society in terms of its impact on the psychological, social and economic conditions of the individual, family, and society. The variety of methods of carrying out the terrorist operations that resulted from the phenomenon of human displacement witnessed by Iraq since the middle of 2014. This phenomenon has its demographic, political and social dimensions.

    In order to achieve the goal of this study and the importance of the subject, the social survey method was used by selecting a sample of 200 IDPs in a compou

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Publication Date
Thu Apr 11 2019
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
STUDY THE MICROBIAL CONTAMINATION OF BROKEN AND CRACKED COMMERCIAL TABLE EGG IN BAGHDAD MARKETS AND ITS ECONOMIC EFFECT: STUDY THE MICROBIAL CONTAMINATION OF BROKEN AND CRACKED COMMERCIAL TABLE EGG IN BAGHDAD MARKETS AND ITS ECONOMIC EFFECT
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The aim of this novel native study was to determine the microbial contamination of broken and cracked imported commercial table egg in Baghdad markets and its economic effect. A total of 21510 commercial chicken table eggs were checked and surveyed from retail markets in different popular regions of Baghdad city during a year period from January 3rd to December 28th of 2018 and its microbial contamination were studied. Results revealed that significant differences (P<0.01) were appeared in the studied microbial counts during months of the study and significant differences (P<0.01) in the average counts between broken and cracked eggs and sound (not bro

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