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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
Mon Jun 20 2022
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
DESCRIPTION OF THE PREDATOR BUSH CRICKET, SAGA EPHIPPIGERA FISCHER VON WALDHEIM, 1846 (ORTHOPTERA, TETTIGONIIDAE) FROM ERBIL PROVINCE, KURDISTAN REGION- IRAQ
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The predatory bush crickets Saga ephippigera Fischer Von Waldheim, 1846 is the largest Iraqi orthopterans and one of the most active and successful predators in the Kurdistan region. The nymphs and adults prey on all the stages of various species of insects. Twelve adult specimens were collected from Erbil Province during May 2018 and June 2021. Morphological structures of the adult insects were described and illustrated in details; important taxonomic characteristics of body regions with their appendages were chosen; and the results indicated the importance of morphological characteristics which confirmed the identification of this species correctly.

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Publication Date
Sun Nov 01 2020
Journal Name
Journal Of Physics: Conference Series
Laser Irradiation Effect on The Optical Properties of CoO<sub>2</sub>Thin Films deposited via Semi-Computerized Spraying System
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Abstract<p>In this paper deals with the effect laser irradiation on the optical properties of cobalt oxide (CoO<sub>2</sub>) thin films and that was prepared using semi computerized spray pyrolysis technique. The films deposited on glass substrate using such as an ideal value concentration of (0.02)M with a total volume of 100 ml. With substrate temperature was (350 C), spray rate (15 ml/min).The XRD diffraction given polycrystalline nature with Crystal system trigonal (hexagonal axes). The obtained films were irradiated by continuous green laser (532.8 nm) with power 140 mW for different time periods is 10 min,20min and 30min. The result was that the optical properties of cobalt oxide thin films affe</p> ... Show More
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Publication Date
Fri May 19 2017
Journal Name
International Journal Of Environment, Agriculture And Biotechnology 2 (4 …‏
Effect of Knives Type on Some Operational Characteristics fora Locally Assembly Motorized Vibration Cutter Used for Date Palm Fronds Pruning‏
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Publication Date
Mon Dec 18 2017
Journal Name
Al-khwarizmi Engineering Journal
Experimental Investigation on the Emission Characteristics of a Dual – Fuel Micro Gas Turbine by Injecting Ethanol into Compressor Inlet Air
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Pollutants generation is strongly dependant on the firing temperature and reaction rates of the gaseous reactants in the gas turbine combustion chamber. An experimental study is conducted on a two-shaft T200D micro-gas turbine engine in order to evaluate the impact of injecting ethanol directly into the compressor inlet air on the exhaust emissions. The study is carried out in constant speed and constant load engine tests. Generally, the results showed that when ethanol was added in a concentration of 20% by volume of fuel flow; NOx emission was reduced by the half, while CO and UHC emissions were almost doubled with respect to their levels when burning conventional LPG fuel alone.

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Publication Date
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Antimicrobial Effect of Eco- Friendly Silver Nanoparticles Synthesis by Iraqi Date Palm (Phoenix dactylifera) on Gram-Negative Biofilm-Forming Bacteria
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Date palm silver nanoparticles are a green synthesis method used as antibacterial agents. Today,
there is a considerable interest in it because it is safe, nontoxic, low costly and ecofriendly. Biofilm bacteria
existing in marketed local milk is at highly risk on population health and may be life-threatening as most
biofilm-forming bacteria are multidrug resistance. The goal of current study is to eradicate biofilm-forming
bacteria by alternative treatment green synthesis silver nanoparticles. The biofilm formation by bacterial
isolates was detected by Congo red method. The silver nanoparticles were prepared from date palm
(khestawy) fruit extract. The formed nanoparticles were characterized with UV-Vis

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Publication Date
Sun Jun 30 2024
Journal Name
Anbar Journal Of Agricultural Sciences
THE GENETIC DIAGNOSIS OF THE BACTERIA ISOLATED FROM THE AGRICULTURAL SOIL SUSTAINED FARMS BY THE POLYMERASE CHAIN REACTION TECHNIQUE QPCR
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The measurements and tests of the samples conducted in the laboratories of the College of Agriculture included isolating bio-fertilizers and testing the efficiency of isolates that fix atmospheric nitrogen and solubilize phosphorous compounds. Bacteria were isolated and identified from the rhizosphere soils of different plants collected from various agricultural areas. A total of 74 bacterial isolates were obtained based on the phenotypic characteristics of the developing colonies, as well as biochemical and microscopic traits. The results of isolation and identification showed that among the 74 bacterial isolates, there were 15 isolates of A. chroococcum, 13 of Az. lipoferum, 13 of B. megaterium, 10 of P. putida, 10 of Actinomycetes, and n

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Publication Date
Mon Feb 01 2016
Journal Name
Journal Of Engineering
Dust Effect on the Efficiency of Silicon Mono Crystalline Solar Modules at Different Tilt Angles at Al-Jadryia Climate Conditions
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Solar energy usage in Iraq is facing many issues; one of those is the accumulation “of the dust on the surface of the solar module which” would highly lower its efficiency. The present work study the effect of dust accumulation” on installing fixed solar modules with different inclined angles 15o, 33o, 45o, 60o. Evaluation of the solar modules performance under different circumstance conditions such as rain, wind and humidity are considered in study of dust effect on solar module performance. The results show that the lowest output average efficiencies of solar modules occurs at 15o horizontally inclined angle are 7.4% , 6.7% , 8.0% , 8.1%, and 8.4% for the cor

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Publication Date
Fri Sep 30 2022
Journal Name
Journal Of Economics And Administrative Sciences
Choosing the best method for estimating the survival function of inverse Gompertz distribution by using Integral mean squares error (IMSE)
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In this research , we study the inverse Gompertz distribution (IG) and estimate the  survival function of the distribution , and the survival function was evaluated using three methods (the Maximum likelihood, least squares, and percentiles estimators) and choosing the best method estimation ,as it was found that the best method for estimating the survival function is the squares-least method because it has the lowest IMSE and for all sample sizes

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Publication Date
Fri Nov 15 2024
Journal Name
Iraqi Journal Of Science
A Comparative Investigation of Different Ionospheric Models to Predict the MUF Parameter During Severe Geomagnetic Storm on 17th March 2015.
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The present work aimed to make a comparative investigation between three different ionospheric models: IRI-2020, ASAPS and VOACAP. The purpose of the comparative study is to investigate the compatibility of predicting the Maximum Usable Frequency parameter (MUF) over mid-latitude region during the severe geomagnetic storm on 17 March 2015. Three stations distributed in the mid-latitudes were selected for study; these are (Athens (23.50o E, 38.00o N), Jeju (124.53o E, 33.6o N) and Pt. Arguello (239.50o W, 34.80o N). The daily MUF outcomes were calculated using the tested models for the three adopted sites, for a span of five-day (the day of the event and two days preceding and following the event day). The calculated datasets were co

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Publication Date
Mon Jan 01 2024
Journal Name
Pakistan Journal Of Life And Social Sciences (pjlss)
Effect of Aromatherapy on Pain Intensity for Patients Undergoing Arterial Sheath Removal after Percutaneous Coronary Intervention: A Randomized Controlled Trial
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