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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 Jan 01 2021
Journal Name
Aip Conference Proceedings
Plasma levels and diagnostic utility of MMP-2 and TIMP-2 in the diagnosis of Iraqi women with breast tumor: A comparative study with Ca 15-3
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Publication Date
Sat Jul 01 2023
Journal Name
Iop Conference Series: Earth And Environmental Science
Monitoring the land surface temperature for Al-Ahdab oil field in 2022 using R.S and GIS techniques
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Abstract<p>The skin temperature of the earth’s surface is referred to as the Land Surface Temperature (LST). the availability of long-term and high-quality temperature records is important for various uses that affect people’s lives and livelihoods. Much valid information was provided to this research from remote sensing technology by using Landsat 8 (L8) imagery to estimate LST for Al-Ahdab oil field in Wasit city in Iraq. The aim of this research is to analyze LST variations based on Landsat 8 data for 2022 (January, April, July, and October). ArcMap 10.8 was used to estimate LST results. The results values ranged from (about 10 C in January to about 46 C in July). The results show that LS</p> ... Show More
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Publication Date
Fri Sep 01 2017
Journal Name
Journal Of Construction Engineering And Management
Integrating Worker Health and Safety into Sustainable Design and Construction: Designer and Constructor Perspectives
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Publication Date
Tue Mar 01 2016
Journal Name
Journal Of Pharmaceutical Sciences
Development and Evaluation of Biodegradable Particles Coloaded With Antigen and the Toll-Like Receptor Agonist, Pentaerythritol Lipid A, as a Cancer Vaccine
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Publication Date
Tue Jul 01 2008
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
SOME NEMATODE PARASITES OF THE GREEN TOAD BUFO VIRIDIS LAURENTI, 1768 IN BAGHDAD AREA, CENTRAL IRAQ
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This work deals with the nematode parasitesfrom the midgut of (16) specimens of Green
toad (Bufo viridis) Laurenti, 1768 collected from Baghdad area,central Iraq.
The parasites are:Cosmocercoides variabilis (Cosmocercidae) that considered as the first
report in Iraq on it and Oswaldocruzia filiformis (Molineidae).

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Publication Date
Mon Jan 01 2018
Journal Name
Journal Of The College Of Languages (jcl)
Gabriel Garcia Marquez and Magic Realism: The Story of "An Old Man With Enormous Wings" as An Example
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This research work considers one of the authentic and most modern modes of storytelling, as employed by Garcia Marquez in one of his famous stories "An Old ManWith Enormous Wings" (1972). Technically, the work is divided into four parts: the first serves as an introduction to his literary works, his use of magic realism, and addresses mainly the interests of Arab readers; the second handles the development of modern short story through the perspective of realism, until the emergence of magic realism as a new style; the third deals with the origin, nature and development of this style, and his mastery of it; the fourth part tries to analyze the story and its plot, thoughts, characters, symbols and metaphors, in the light of the artistic p

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Publication Date
Thu Apr 01 2021
Journal Name
International Journal Of Drug Delivery Technology
Phytochemical investigation of some chemical compounds present in vicia villosa l. Widely grown in Iraq
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Publication Date
Sat Jun 19 2021
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
The Investigation of Some Phytochemical Compounds Found in Anchusa strigosa L. Grown Naturally in Iraq
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Anchusa strigosa L.: Hardy annual biennial or perennial herb, with hairs especially on the leaves., flowers generally regular. Commonly named (Lisan Althour) in Iraq, from Boraginaceae family. The plant contains phenolic acids, flavonoids, alkaloids, sterols, and terpenoids. The Whole plant part defatted with n-hexane for 24 hours. The defatted plant material extracted using absolute methanol by Soxhlet apparatus for 24 hours, the extract fractionated by solvents of different polarity: petroleum ether- chloroform - ethylacetate- and n-butanol respectively. The n-butanol fraction hydrolyzed with 10% HCl for 5 hours by reflex to break down the glycosidic linkage. Rosmarinic acid, caffeic acid, genistein, and silybin were isolated

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Publication Date
Sat Dec 31 2022
Journal Name
International Journal Of Dentistry
Bond Strength Survival of a Novel Calcium Phosphate-Enriched Orthodontic Self-Etching System after Various Ageing Protocols: An In Vitro Study
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Objective. This study aimed to evaluate the orthodontic bond strength and enamel-preserving ability of a hydroxyapatite nanoparticles-containingself-etch system following exposure to various ageing methods. Materials and Methods. Hydroxyapatite nanoparticles (nHAp) were incorporated into an orthodontic self-etch primer (SEP, Transbond™ plus) in three different concentrations (5%, 7%, and 9% wt) and tested versus the plain SEP (control) for shear bond strength (SBS), adhesive remnant index (ARI) scores, and enamel damage in range-finding experiments using premolar teeth. The best-performing formulation was further exposed to the following four artificial ageing methods: initial debonding, 24 h water storage, one-month water stora

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Publication Date
Fri Dec 01 2023
Journal Name
Baghdad Science Journal
Microbial Quality of Paddy fields at Alfurat Alawsat Area, Iraq and the Effect of Milling Process on the Rice Contamination Level
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Fifty-Four paddy samples, 45 soil samples, and nine irrigation water samples of some paddy fields at Alfurat Alawsat Area, Iraq were collected to investigate the microbial quality including total count bacteria (TCB), molds and yeast, total coliform (TC), and E. coli bacteria. Paddy samples were processed at the laboratory level to produce rice at 32 and 36 whiteness, and the microbial quality of the produced rice was conducted too. The results showed that all irrigation water samples were overpassed the FDA limit for E. coli. All paddy samples were exceeded the good limit of TCB, but no sample exceeded the acceptable limit. Most paddy samples were exceeded the FDA limit for molds and yeast, and few paddy samples exc

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