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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 Aug 18 2023
Journal Name
Asia-pacific Journal Of Chemical Engineering
Facile preparation of dual functions zeolite‐carbon composite for zinc ion removal from aqueous solutions
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Abstract<p>The cost‐effective dual functions zeolite‐carbon composite (DFZCC) was prepared using an eco‐friendly substrate prepared from bio‐waste and an organic adhesive at intermediate conditions. The green synthesis method used in this study ensures that chemically harmless compounds are used to obtain a homogeneous distribution of zeolite over porous carbon. The greenly prepared dual‐function composite was extensively characterized using Fourier transform infrared, X‐ray diffraction, thermogravimetric analysis, N<sub>2</sub> adsorption/desorption isotherms, field emission scanning electron microscope, dispersive analysis by X‐ray, and point of zero charges. DFZCC had a surface area o</p> ... Show More
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Publication Date
Sun May 01 2016
Journal Name
Journal Of Multidisciplinary Engineering Science Studies
The Thickness Effects Characterization Properties Of Copper Oxide Thin Films Prepared By Thermal Evaporation Technique
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In This paper, CuO thin films having different thickness (250, 300 , 350 and 400) nm were deposited on glass substrates by thermal vacuum evaporator. The thermal oxidation of this evaporated film was done in heated glass at temperature (300 in air at one hour. The study of X-ray diffraction investigated all the exhibit polycrystalline nature with monoclinic crystal structure include uniformly grains. Thin film’s internal structure topographical and optical properties. Furthermore, the crystallization directions of CuO (35.54 , 38.70 ) can be clearly observed through an X-ray diffraction analysis XRD, Atomic Force Microscope AFM (topographic image) showed that the surface Characteristics , thin films crystals grew with increases in either

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Publication Date
Fri Dec 25 2015
Journal Name
مجلة اتحاد الجامعات العربية للدراسات والبحوث الهندسية
Smart Sensing for Variable Pressure of Oil Well Safety Valve Using Proportional Pressure Control valve
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Protection of the oil pipelineswhich extracted from the wells was found to shut the well and prevent the leakage of oil when broken using safety valve. This valve is automatically activated by loss of pressure between the well and pipelines, which take the pressure, signal from hydraulic pressure sensor through pressure control valve which has constant or variable value but it is regulated manually. The manual regulatory process requires the presence of monitoring workers continuously near the wells which are always found in remote areas. In this paper, a smart system has been proposed that work with proportional pressure control valve and also electronic pressure sensor through Arduino controller, which is programmed in a way that satisfie

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Publication Date
Sat Sep 30 2023
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
A proposed program to audit the performance of the hotel sector under crises (Applied Research)
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Abstract:

        The research sought to identify the crises that occurred during the research period and their reflection on the performance of the hotel Research sample as well as to identify the reality of auditing the hotel Research sample and the preparation of a performance audit program can be adopted in auditing the performance of hotels in light of crises, and the problem of the research lies in the lack of a program to audit the performance of hotels that takes into account the crises experienced by the hotel sector, The research was based on solving its problems on three hypotheses, the first is that the performance audit in light of the Covid-19 pand

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Publication Date
Fri Jan 01 2016
Journal Name
Journal Of Engineering
Improve the Performance of PID Controller by Two Algorithms for Controlling the DC Servo Motor
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The paper uses the Direct Synthesis (DS) method for tuning the Proportional Integral Derivative (PID) controller for controlling the DC servo motor. Two algorithms are presented for enhancing the performance of the suggested PID controller. These algorithms are Back-Propagation Neural Network and Particle Swarm Optimization (PSO). The performance and characteristics of DC servo motor are explained. The simulation results that obtained by using Matlab program show that the steady state error is eliminated with shorter adjusted time when using these algorithms with PID controller. A comparative between the two algorithms are described in this paper to show their effectiveness, which is found that the PSO algorithm gives be

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Publication Date
Wed Jan 01 2020
Journal Name
Periodicals Of Engineering And Natural Sciences
Forecasting the exchange rate of the Iraqi dinar against the US dollar using Markov chains
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Publication Date
Sat Sep 30 2023
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
The effect of cognitive sharing on strategic anxiety: Analytical research into the Iraqi Airways Company
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The current research aims to test the effect of knowledge sharing in its dimensions represented by(individual dimension, organizational dimension, and technological dimension), In reducing the strategic Anxiety of Iraqi Airways, In view of the importance of the two variables for the company from the perspective of society and the sample resulting from directing various organizational phenomena to reduce its strategic Anxiety, As a goal, it should be viewed from multifaceted perspectives(uncertainty, relational disorder, competitive disorder, resource depletion), And it was embodied by choosing the descriptive, exploratory approach, as it is the most appropriate in that aspect, so that the research questionnaire is one of solid scientific

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Publication Date
Thu Jun 10 2010
Journal Name
Iraqi Journal Of Laser
Experimental Investigation of a Laser Wireless Video Communication System Using Intensity Modulated /Direct Detection Technique
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In this work Laser wireless video communication system using intensity modualtion direct
detection IM/DD over a 1 km range between transmitter and receiver is experimentally investigated and
demonstrated. Beam expander and beam collimeter were implemented to collimete laser beam at the
transmitter and focus this beam at the receiver respectively. The results show that IM/DD communication
sysatem using laser diode is quite attractive for transmitting video signal. In this work signal to noise
ratio (S/N) higher than 20 dB is achieved in this work.

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Publication Date
Tue Jul 01 2014
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
A NEW SPECIES OF GRAPE-VINE LEAFHOPPERS, GENUS ARBORIDIA ZAKHVATKIN, 1946 (HOMOPTERA: CICADELLIDAE) FROM IRAQ
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Among a collection of leafhoppers from Erbil Province in Kurdistan/Iraq, a new species of the genus Arboridia Zakhvatkin, 1946 was designated and described here as a new species  to  the science. The erection of this species was mainly built on the external characters included the male genitalia. Sites and dates of collections so as the host-plants were verified.

 

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Publication Date
Tue Dec 08 2020
Journal Name
Acs Infectious Diseases
Antileishmanial Chemotherapy through Clemastine Fumarate Mediated Inhibition of the <i>Leishmania</i> Inositol Phosphorylceramide Synthase
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