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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 May 11 2020
Journal Name
Baghdad Science Journal
Proposing Robust LAD-Atan Penalty of Regression Model Estimation for High Dimensional Data
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         The issue of penalized regression model has received considerable critical attention to variable selection. It plays an essential role in dealing with high dimensional data. Arctangent denoted by the Atan penalty has been used in both estimation and variable selection as an efficient method recently. However, the Atan penalty is very sensitive to outliers in response to variables or heavy-tailed error distribution. While the least absolute deviation is a good method to get robustness in regression estimation. The specific objective of this research is to propose a robust Atan estimator from combining these two ideas at once. Simulation experiments and real data applications show that the proposed LAD-Atan estimator

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Publication Date
Sat Nov 30 2024
Journal Name
Iraqi Journal Of Science
Admissible Classes of Seven-Parameter Mittag-Leffler Operatorwith Third-Order Differential Subordination Properties
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The main purpose of this paper, is to characterize new admissible classes of linear operator in terms of seven-parameter Mittag-Leffler function, and discuss sufficient conditions in order to achieve certain third-order differential subordination and superordination results. In addition, some linked sandwich theorems involving these classes had been obtained.  

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Publication Date
Sun Jun 01 2014
Journal Name
International Journal Of Biological & Pharmaceutical Research
PROMASTIGOTES VIABILITY OF LEISHMANIA MAJOR W.T. ANDL. MAJOR KNOCKOUT LMLCB2 AFTER MYRIOCIN TREATMENT
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Sphingolipids (SLs) are major structural constituents of eukaryotes, including the kinetoplastid parasite Leishmania. SLs are important for cellular trafficking and signaling and participate in different cell functions, such as, differentiation and cell death (apoptosis). In this study we have investigated the viability of Leishmania major wild type (W.T) and L. major knockout LmLCB2, one of two subunits of serine palmitoyl transferase (SPT) after treatment with myriocin (potent inhibitor of SPT) in order to detect the survival and proliferation of the parasites in vitro. This is to focus on the de novo sphingolipids biosynthesis pathway in both Leishmania wild type which can synthesize SPT and knockout Leishmania which genetically ablated

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Publication Date
Mon Dec 01 2014
Journal Name
2014 Ieee Symposium On Differential Evolution (sde)
Comparative analysis of a modified differential evolution algorithm based on bacterial mutation scheme
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A new modified differential evolution algorithm DE-BEA, is proposed to improve the reliability of the standard DE/current-to-rand/1/bin by implementing a new mutation scheme inspired by the bacterial evolutionary algorithm (BEA). The crossover and the selection schemes of the DE method are also modified to fit the new DE-BEA mechanism. The new scheme diversifies the population by applying to all the individuals a segment based scheme that generates multiple copies (clones) from each individual one-by-one and applies the BEA segment-wise mechanism. These new steps are embedded in the DE/current-to-rand/bin scheme. The performance of the new algorithm has been compared with several DE variants over eighteen benchmark functions including sever

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Publication Date
Mon Mar 07 2022
Journal Name
Journal Of Educational And Psychological Researches
The effect of using cognitive strategies on mathematical competence among Fourth Scientific students
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The research aims to find out the impact of cognitive strategies in the mathematical competence of the students of the fourth scientific in the preparatory mahmoudiyah in the Directorate General of The Education of Karkh 2. A post-test of the mathematical competence prepared by (Jassim, 2018) was applied to the sample of (65) students, distributed into two groups of (33) students as experimental group and (32) students as a control group. The results found there are significant differences between the experimental group and the control group in testing the mathematical competence of students for the experimental group.

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Publication Date
Tue Oct 02 2018
Journal Name
Iraqi Journal Of Physics
Gas sensitivity properties of TiO2/Ag nanocomposite films prepared by pulse laser deposition
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In this study, a double frequency Q-switching Nd:YAG laser beam (1064 nm and λ= 532 nm, repetition rate 6 Hz and the pulse duration 10ns) have been used, to deposit TiO2 pure and nanocomposites thin films with noble metal (Ag) at various concentration ratios of (0, 10, 20, 30, 40 and 50 wt.%) on glass and p-Si wafer (111) substrates using Pulse Laser Deposition (PLD) technique. Many growth parameters have been considered to specify the optimum condition, namely substrate temperature (300˚C), oxygen pressure (2.8×10-4 mbar), laser energy (700) mJ and the number of laser shots was 400 pulses with thickness of about 170 nm. The surface morphology of the thin films has been studied by using atomic force microscopes (AFM). The Root Mean Sq

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Publication Date
Wed Feb 01 2023
Journal Name
International Journal Of Electrical And Computer Engineering (ijece)
Classification of COVID-19 from CT chest images using Convolutional Wavelet Neural Network
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<p>Analyzing X-rays and computed tomography-scan (CT scan) images using a convolutional neural network (CNN) method is a very interesting subject, especially after coronavirus disease 2019 (COVID-19) pandemic. In this paper, a study is made on 423 patients’ CT scan images from Al-Kadhimiya (Madenat Al Emammain Al Kadhmain) hospital in Baghdad, Iraq, to diagnose if they have COVID or not using CNN. The total data being tested has 15000 CT-scan images chosen in a specific way to give a correct diagnosis. The activation function used in this research is the wavelet function, which differs from CNN activation functions. The convolutional wavelet neural network (CWNN) model proposed in this paper is compared with regular convol

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Publication Date
Fri Sep 01 2017
Journal Name
International Journal Of Science And Nature
FREQUENCY OF LOW BIRTH WEIGHT AMONG NEONATES ADMITTEDTO THE NEONATAL INTENSIVE CARE UNIT
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Publication Date
Sun Sep 01 2019
Journal Name
Al-khwarizmi Engineering Journal
Electrodepositing of Multi-Layer Ni-Ag Coated by Copper Nanoparticles for Solar Absorber
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In this work, the effect of the addition of bright nickel plating and silver carried out by the electroplating method has been studied, on the coating of copper nanoparticles on the copper base metal via the process of thermal evaporation. The improvement of the solar absorber using CuNP in combination with the bright nickel and silver was obtained to be better than copper nanoparticles individually. A bright nickel enhanced the absorbed thermal stability. Also, other optical properties, absorptions, and emissivity slightly decreased from (93% to 87%), while the existence of silver had a slight impact on absorption of about (86.50%). On the other hand, thermal conductivity was evaluated using hot disk analyzer. The results showed a good

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Publication Date
Wed Jan 01 2020
Journal Name
International Conference Of Numerical Analysis And Applied Mathematics Icnaam 2019
Synthesis of nanostructure diamond-like carbon thin films by atmospheric pressure plasma jet
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In this work, diamond-like carbon (DLC) thin films were prepared from Cyclohexane. Thin films were deposited on quartz substrate by atmospheric pressure Argon plasma jet system. The plasma jet system was applying high voltage sinusoidal waves of frequency 28 kHz and potential difference of 7.5kV peak to peak across the electrodes. The effect of annealing at 400, 500 and 600 °C under vacuum for two hours on optical properties and structural properties of the DLC thin films were investigated. This effect was clarified by X-ray diffraction (XRD), FTIR, UV-Visible absorption, Scanning Electron Microscopy (SEM) and Raman Spectroscopy. The X-ray diffraction patterns for the annealing DLC thin films show two broad peaks at 2θ, 26.62° and 51.58

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