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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
Sun Mar 13 2011
Journal Name
Baghdad Science Journal
In Vivo Toxicity Study of Nerium oleander's Leaves and Flowers Aqueous Extracts in Mice (Cytogenetic, Biochemical and Hematological Study)
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The present research was carried out to assess the toxic effect of oral administration of the aqueous extract of Nerium oleander leaves and flowers daily at doses of (25) mg/kg body weight for four weeks in mice. The toxicity of this plant parts was determined after two and four weeks by measuring the parameters of cytogenetic (mitotic index, micronucleus %), and serum levels of the hematological (RBC, Hb, WBC) and biochemical (GOT, GPT, ALT, AST) indexes in comparison with that of the control (normal saline), also clinical signs were determined. The results showed a significant decrease in mitotic index while an obvious raise was seen in micronucleus percentage in comparison with that of the control after the two periods of admini

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Publication Date
Wed Mar 01 2023
Journal Name
Iraqi Journal Of Physics
Design and Construction of a Dust Detection System using Infrared Laser: The Case of Dust Storms in Baghdad in the Summer 2022
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Iraq suffers from serious pollution with harmful particles that have important direct and indirect effects on human activities and human health. In this research, a system for detecting pollutants in the air was designed and manufactured using infrared laser technology. This system was used to detect the presence of pollutants in the dust storms that swept the city of Baghdad which could have a negative impact on human health and living organisms.

The designed detection system based on the use of infrared laser (IR) with a wavelength of 1064 nm was used for the purposes of detecting pollutants based on the scattering of the laser beam from these pollutants. The system was aligned to obtain the best signal for the scattered rays, w

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Publication Date
Wed Apr 08 2020
Journal Name
Biochemical & Cellular Archives .
PURIFICATION OF RHODANESE (RHD) AND ITS ASSOCIATION WITH MDA AND PEROXYNITRITE IN PATIENTS WITH TYPE II DIABETES.
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Publication Date
Thu Nov 02 2023
Journal Name
Journal Of Engineering
Prediction Unconfined Compressive Strength for Different Lithology Using Various Wireline Type and Core Data for Southern Iraqi Field
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Unconfined Compressive Strength is considered the most important parameter of rock strength properties affecting the rock failure criteria.  Various research have developed rock strength for specific lithology to estimate high-accuracy value without a core.  Previous analyses did not account for the formation's numerous lithologies and interbedded layers. The main aim of the present study is to select the suitable correlation to predict the UCS for hole depth of formation without separating the lithology. Furthermore, the second aim is to detect an adequate input parameter among set wireline to determine the UCS by using data of three wells along ten formations (Tanuma, Khasib, Mishrif, Rumaila, Ahmady, Maudud, Nahr Um

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Publication Date
Sat Apr 01 2023
Journal Name
Digital Communications And Networks
Dynamic channel estimation-aware routing protocol in mobile cognitive radio networks for smart IIoT applications
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Publication Date
Mon May 01 2017
Journal Name
2017 24th International Conference On Telecommunications (ict)
Load balancing by dynamic BBU-RRH mapping in a self-optimised Cloud Radio Access Network
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Publication Date
Mon Oct 01 2012
Journal Name
Iraqi Journal Of Physics
Study the effect of adding TiO2 nano-powder on some surface properties of TiO2 thin film prepared on stainless steel substrate
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In this research TiO2 nano-powder was prepared by a spray pyrolysis technique and then adds to the TiO2 powder with particle size (0.523 μm) in ratio (0, 5, 10, 15 at %) atomic percentage, and then deposition of the mixture on the stainless steel 316 L substrate in order to use in medical and industrial applications.
Structure properties including x-ray diffraction (XRD) and scanning electron microscope (SEM0, also some of mechanical properties and the effect of thermal annealing in different temperature have been studied. The results show that the particle size of a prepared nano-powder was 50 up to 75 nm from SEM, and the crystal structure of the powders (original and nano powder) was rutile with tetragonal cell. An improvement in

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Publication Date
Mon Sep 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Removal of Phenol Compounds from Aqueous Solution Using Coated Sand Filter Media
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Coated sand (CS) filter media was investigated to remove phenol and 4-nitrophenol from aqueous solutions in batch experiments. Local sand was subjected to surface modification as impregnated with iron. The influence of process variables represented by solution pH value, contact time, initial concentration and adsorbent dosage on removal efficiency of phenol and 4-nitrophenol onto CS was studied. Batch studies were performed to evaluate the adsorption process, and it was found that the Langmuir isotherm effectively fits the experimental data for the adsorbates better than the Freundlich model with the CS highest adsorption capacity of 0.45 mg/g for 4-nitrophenol and 0.25 mg/g for phenol. The CS was found to adsorb 85% of 4-nitrophenol and

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Publication Date
Thu Apr 27 2023
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn: 2789-3219 )
Anticancer Activities of Some Heterocyclic Compounds Containing an Oxygen Atom: A Review
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The purpose of this study is to underline the progression and development of research regarding oxygen-containing heterocycles as well as the contribution that some oxygen-containing heterocycles have made as anticancer medicines. A series of publications about the antitumor effects of derivatives of heterocyclic compounds containing an oxygen atom, such as furan, benzofuran, oxazole, benzoxazole, and oxadiazole, were evaluated, and their anticancer activities showed encouraging results when compared to those of established standard treatments.

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Publication Date
Wed Aug 26 2020
Journal Name
Iraqi Journal Of Agricultural Sciences
ECO-FRIENLY SYNTHESIS OF GOLD NANOPARTICLES AND STUDY THEIR EFFECT WITH ANTIBIOTICS AGAINST ACINETOBACTER BAUMANNII
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This study was aimed to produce AuNPs biologically using Klebsiella pneumoniae and study their synergistic effect with some antibiotics.Technologies of nanoparticles are quick and are employed in many applications in biomedicine. The potential of metallic nanoparticle as an anti-microbial agent is greatly investigated which considered as an alternative method to reduce the challenges of multi-drug resistance microbes. The present study discusses the novel approach to synthesize nanoparticles involving eco-friendly synthesis of gold nanoparticles using Klebsiella pneumoniae and study their effect as antimicrobial spectrum .Also study synergism effect of gold nanoparticles with antibiotic against Acinetobacter baumannii. These approac

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