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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 Jun 24 2020
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
NEW RECORD OF PLEUROBRACHIA PILEUS (O. F. MÜLLER, 1776) (CTENOPHORA, CYDIPPIDA) FROM CORAL REEF, IRAQI MARINE WATERS
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   The aim of this paper is to present the first record of ctenophore species Pleurobrachia pileus (O. F. Müller, 1776) in the coral reef as was recently found in Iraqi marine waters. The specimens were collected from two sites, the first was in Khor Abdullah during May 2015, and the second site was located in the pelagic water of the coral reef area, near the Al-Basrah deep sea crude oil marine loading terminal. Three samples were collected at this site during May 2015, February and March 2018 which showed that P. pileus were present at a densities of 3.0, 2.2 and 0.55 ind./ m3 respectively. The species can affect on the abundance of other zooplankton community through predation.

 

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Publication Date
Sat Jan 01 2022
Journal Name
Materials Today: Proceedings
Evaluation on processing parameter's effects on some mechanical properties of pure magnesium bulk prepared by powder metallurgy
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Publication Date
Wed Feb 20 2019
Journal Name
Iraqi Journal Of Physics
The measurements of neutron Fermi Age for selected Nuclear Reactor shielding materials using the Indium foil technique
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The Neutron Fermi Age, t, and the neutron slowing down density,   q (r, t) , have been measured for some materials such as Graphite and Iron by using gamma spectrometry system UCS-30 with NaI (Tl) detector. This technique was applied for Graphite and Iron materials by using Indium foils covered by Cadmium and the measurements done at the Indium resonance of 1.46 eV. These materials are exposed to a plane 241Am/Be neutron source with recent activity 38 mCi. The measurements of the Fermi Age were found to be t = 297 ± 21 cm2 for Graphite, t = 400 ± 28 cm2 for Iron. Neutron slowing down density was also calculated depending on the recent experimental t value and distance.

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Publication Date
Mon Dec 30 2024
Journal Name
Wasit Journal For Pure Sciences
A New Class of Higher Derivatives for Harmonic Univalent Functions Established using a Generalized Fractional Integral Operator
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A new class of higher derivatives  for harmonic univalent functions defined by a generalized fractional integral operator inside an open unit disk E is the aim of this paper.

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Publication Date
Sun Mar 17 2019
Journal Name
Baghdad Science Journal
Toxic Effects of Purified Microcystins from Soil Blue-Green Alga Oscillatoria pseudogeminata on Tomato Plant Lycopersicon esculentum
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The current study included the isolation, purification and cultivation of blue-green alga Oscillatoria pseudogeminata G.Schmidle from soil using the BG-11liquid culture medium for 60 days of cultivation. The growth constant (k) and generation time (G) were measured which (K=0.144) and (G=2.09 days).

Microcystins were purified and determined qualitatively and quantitatively from this alga by using the technique of enzyme linked immunosorbent assay (Elisa Kits). The alga showed the ability to produce microcystins in concentration reached 1.47 µg/L for each 50 mg DW. Tomato plants (Lycopersicon esculentum) aged two months were irrigated with three concentrations of purified microcystins 0.5 , 3.0 and 6.0

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Publication Date
Sun Jun 02 2019
Journal Name
Baghdad Science Journal
New Fluorometric Method for the Determination of Ketotifen Fumarate Using Continuous Flow Injection Analysis via ISNAG-fluorimeter
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        A newly developed analytical method was conducted for the determination of Ketotifen fumarate (KTF) in pharmaceuticals drugs via quenching of continuous fluorescence of 9(10H)-Acridone (ACD). The method was applied using flow injection system of a new homemade ISNAG fluorimeter with fluorescence measurements at ± 90◦ via 2×4 solar cell. The calibration graph was linear in the range of 1-45 mmol/L, with correlation coefficient r = 0.9762 and the limit of detection 29.785 µg/sample from the stepwise dilution for the minimum concentration in the linear dynamic ranged of the calibration graph. The method was successfully applied to the determination of Ketotifen fumarate in two different pharma

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Publication Date
Sat Sep 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
Impact of Glycated Haemoglobin on salivary glucose among type 1 diabetic mellitus patients aged 18-22 years
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Background: Diabetes mellitus consists of a group of diseases characterized by abnormally high blood glucose levels. Glycated haemoglobin (HbA1c) is a form of haemoglobin used to identify the average concentration of plasma glucose over prolonged periods of time. It is formed in a non-enzymatic pathway by normal exposure of hemoglobin to high levels of plasma glucose, The main alterations observed in the saliva of Type 1 diabetic patients are hyposalivation and alteration in its composition, particularly those related to the levels of glucose. The aim of the present study was to assess the effect of Glycated haemoglobin level on the level of salivary glucose which may have an effect on oral health condition. Materials and methods

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Publication Date
Sun Sep 04 2011
Journal Name
Baghdad Science Journal
A Mathematical Approach for Computing the Linear Equivalence of a Periodic Key-Stream Sequence Using Fourier Transform
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A mathematical method with a new algorithm with the aid of Matlab language is proposed to compute the linear equivalence (or the recursion length) of the pseudo-random key-stream periodic sequences using Fourier transform. The proposed method enables the computation of the linear equivalence to determine the degree of the complexity of any binary or real periodic sequences produced from linear or nonlinear key-stream generators. The procedure can be used with comparatively greater computational ease and efficiency. The results of this algorithm are compared with Berlekamp-Massey (BM) method and good results are obtained where the results of the Fourier transform are more accurate than those of (BM) method for computing the linear equivalenc

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Publication Date
Fri Dec 01 2023
Journal Name
Al-khwarizmi Engineering Journal
Development of an ANN Model for RGB Color Classification using the Dataset Extracted from a Fabricated Colorimeter
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Codes of red, green, and blue data (RGB) extracted from a lab-fabricated colorimeter device were used to build a proposed classifier with the objective of classifying colors of objects based on defined categories of fundamental colors. Primary, secondary, and tertiary colors namely red, green, orange, yellow, pink, purple, blue, brown, grey, white, and black, were employed in machine learning (ML) by applying an artificial neural network (ANN) algorithm using Python. The classifier, which was based on the ANN algorithm, required a definition of the mentioned eleven colors in the form of RGB codes in order to acquire the capability of classification. The software's capacity to forecast the color of the code that belongs to an object under de

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Publication Date
Wed Mar 18 2020
Journal Name
Baghdad Science Journal
Spectrophotometric Determination of Copper(II) using 2,2[O-Tolidine-4,4-bis azo]bis[4,5-diphenyl imidazole](MBBAI)
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            Spectrophotometric method was developed for the determination of copper(II) ion. Synthesized (2,2[O-Tolidine-4,4-bis azo]bis[4,5-diphenyl imidazole]) (MBBAI) was used as chromogenic reagent at pH=5. Various factors affecting complex formation, such as, pH effect, reagent concentration, time effect and temperature effect, have been considered and studied. Under optimum conditions concentration ranged from (5.00-80.00) µg/mL of copper(II) obeyed Beer`s Low. Maximum absorption of the complex was 409nm with molar absorpitivity 0.127x104 L mol-1 cm-1. Limit of detection(LOD) and Limit of quantification were 1.924 and 6.42 μg/mL, respectively.

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