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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 Mar 01 2023
Journal Name
Baghdad Science Journal
A Characterization of Maximal Outerplanar-Open Distance Pattern Uniform Graphs
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Let A ⊆ V(H) of any graph H, every node w of H be labeled using a set of numbers; , where d(w,v) denotes the distance between node w and the node v in H, known as its open A-distance pattern. A graph H is known as the open distance-pattern uniform (odpu)-graph, if there is a nonempty subset A ⊆V(H) together with  is the same for all . Here  is known as the open distance pattern uniform (odpu-) labeling of the graph H and A is known as an odpu-set of H. The minimum cardinality of vertices in any odpu-set of H, if it exists, will be known as the odpu-number of the graph H. This article gives a characterization of maximal outerplanar-odpu graphs. Also, it establishes that the possible odpu-number of an odpu-maximal outerplanar graph i

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Publication Date
Mon Mar 01 2021
Journal Name
Iop Conference Series: Materials Science And Engineering
Investigating the effect of cartographic properties on updating cadastral maps
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Abstract<p>Cadastral maps are the main documents of ownership and plots of land, as it contribute to preserving the property rights of individuals and institutions. It indicates the size and shape of each parcel and reveals geographic relationships that affect property value. The Iraqi cadastral maps are in old coordinate system AL-nahrwan 1934 and lambert conformal conic projection. Therefore these maps are old and unfit for use. The main objective of this paper is to investigate the effect of cartographic properties on updating cadastral maps. This depends on studying the effect of conversion the projection and the datum of the cadastral maps of the study area from (datum: nahrwan34, projection: lambert confo</p> ... Show More
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Publication Date
Sat Jan 01 2022
Journal Name
Geotechnical Engineering And Sustainable Construction Pp 545-555
Numerical Analysis of Historical Masonry Minaret Subjected to Wind Load
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Publication Date
Wed Nov 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
A reflection of increased financing Equity on returns commons stocks
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The research aims to study the effect of an increase in funding the Equity by issuing new common shares on revenues ordinary shares, despite the issuance and marketing costs and the introduction of new shareholders that companies incur when issuing new common shares but it is the most important methods used to finance the Equity is funding the common shares it provides money sufficient to finance the large investments of the company and enhance the confidence of dealers with the company, so I designed this research in order to identify the impact of increased funding Equity issue new common shares to common shares revenues.

This research has included some of the theoretical concepts to each of the Equity

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Publication Date
Sat Dec 17 2022
Journal Name
Scientometrics
Implementation of a new research indicator to QS ranking system
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Publication Date
Sat Jul 01 2000
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
A NEW SPECIES OF LIODONTOMERUS GAH. FROM IRAQ (HYMENOPTERA, TORYMIDAE)
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A study of the Torymid collection of Iraq. resulted in undescribed species of the genus
Liodontonierus Gah. L. longicorpus sp. n. with 2 figures.

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Publication Date
Wed Dec 23 2020
Journal Name
Iraqi Journal Of Agricultural Sciences
PHYTOREMEDIATION OF SYNTHETIC WASTEWATER CONTAINING COPPER BY USING NATIVE PLANT
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This study was aimed to assess the efficiency of N.oleander to remove heavy metals such as Copper (Cu) from wastewater. A toxicity test was conducted outdoor for 65-day to estimate the ability of N.oleander to tolerate Cu in synthetic wastewater. Based on a previous range-finding test, five concentrations were used in this test (0, 50, 100, 300, 510 mg/l). The results showed that maximum values of removal efficiency was found 99.9% on day-49 for the treatment 50 mg/l. Minimum removal efficiency was 94% day-65 for the treatment of 510 mg/l. Water concentration was within the permissible limits of river conservation and were 0.164 at day-35 for the 50 mg/l treatment, decreased thereafter until the end of the observation, and 0.12 at d

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Publication Date
Sun Mar 04 2012
Journal Name
Baghdad Science Journal
Allelopathic potential of Myrtle, Myrtus communis L. Upon some crops
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Many experiments were achieved to determine the allelopathic potential of the plant Myrtle parts in which it may affects other plants, like: volatile substances which released from the Myrtle leaves , and its effect examined on the germination (GE) and growth (GR) of the selected crops ; Chickpea ( C ) , Wheat(W) , and Lentil (L)., the aqueous extract of the leaf and the root of the plant examined to test its effect on the (GE) and (GR) of the selected crops ; (C) , (W) , and (L)., also plant residue of (M) and its effect tested on the (GE) and (GR) of the selected crops ; ( C ) , (W) , and (L) . Experiments proceeded on Spring 2007 in the greenhouse conditions , and main results which found were that; the effect of the volatile s

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Publication Date
Thu Apr 18 2024
Journal Name
Geomatics And Environmental Engineering
Error Analysis of Stonex X300 Laser Scanner Close-range Measurements
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This research reports an error analysis of close-range measurements from a Stonex X300 laser scanner in order to address range uncertainty behavior based on indoor experiments under fixed environmental conditions. The analysis includes procedures for estimating the precision and accuracy of the observational errors estimated from the Stonex X300 observations and conducted at intervals of 5 m within a range of 5 to 30 m. The laser 3D point cloud data of the individual scans is analyzed following a roughness analysis prior to the implementation of a Levenberg–Marquardt iterative closest points (LM-ICP) registration. This leads to identifying the level of roughness that was encountered due to the range-finder’s limitations in close

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Publication Date
Mon Mar 27 2017
Journal Name
Optical And Quantum Electronics
Photocurrent enhancement of heat treated CdSe-sensitized titania nanotube photoelectrode
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