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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 Mar 18 2019
Journal Name
Al-khwarizmi Engineering Journal
Best Level of Parameters for a Critical Buckling Load for Circular Thin- Walled Structure Subjected to Bending
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Circular thin walled structures have wide range of applications. This type of structure is generally exposed to different types of loads, but one of the most important types is a buckling. In this work, the phenomena of buckling was studied by using finite element analysis. The circular thin walled structure in this study is constructed from; cylindrical thin shell strengthen by longitudinal stringers, subjected to pure bending in one plane. In addition, Taguchi method was used to identify the optimum combination set of parameters for enhancement of the critical buckling load value, as well as to investigate the most effective parameter. The parameters that have been analyzed were; cylinder shell thickness, shape of stiffeners section an

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Publication Date
Tue Oct 02 2018
Journal Name
Iraqi Journal Of Physics
Enhancement the sensitivity of humidity sensor based on an agarose infiltration reflection-type photonic crystal fiber interferometer
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Photonic Crystal Fiber Interferometers (PCFIs) are widely used for sensing applications. This work presents the fabrication and study the characterization of a relative humidity sensor based on a polymer-infiltrated photonic crystal fiber that operates in a Mach- Zehnder Interferometer (MZI) reflection mode. The fabrication of the sensor only involves splicing and cleaving Photonic Crystal Fiber (PCF) with Single Mode Fiber (SMF). A stub of (LMA-10) PCF spliced to SMF (Corning-28). In the splice regions. The PCFI sensor operation based on the adsorption and desorption of water vapour at the silica-air interface within the PCF. The sensor shows a high sensitivity to RH variations from (27% RH - 95% RH), with a change in its reflected powe

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Publication Date
Wed May 10 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Annealing Effect on the Optical Properties of (ZnO)x (CdO)1-x Films Obtained by Spray Pyrolysis
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The effect of the annealing on the optical transmission , absorp tion coefficient,
dielectric constants (ε
r
),( ε
i
) ,Skin depth and the optical ener gy gap of (ZnO)x(CdO)1-x thin
films with (x=0.05) deposited on preheated glass substrates at a temperature of (450 C°) by
chemical pyrolysis technique were performed . These f ilms show direct allowed inter band
transition that influenced by annealing at ( 450 C°) for two hours . And it also found that the
optical ener gy gap has been increased fro m about (2.50 eV) before annealing to about (2.65
eV) after annealing , fro m the analysis of the absorp tion and transmission sp ectra in the
wavelength range (380-900nm) . The results show t

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Publication Date
Mon Jul 20 2020
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
The Continuous Classical Boundary Optimal Control Vector Governing by Triple Linear Partial Differential Equations of Parabolic Type
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In this paper, the continuous classical boundary optimal control problem (CCBOCP) for triple linear partial differential equations of parabolic type (TLPDEPAR) with initial and boundary conditions (ICs & BCs) is studied. The Galerkin method (GM) is used to prove the existence and uniqueness theorem of the state vector solution (SVS) for given continuous classical boundary control vector (CCBCV). The proof of the existence theorem of a continuous classical boundary optimal control vector (CCBOCV) associated with the TLPDEPAR is proved. The derivation of the Fréchet derivative (FrD) for the cost function (CoF) is obtained. At the end, the theorem of the necessary conditions for optimality (NCsThOP) of this problem is stated and prov

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Publication Date
Sat Apr 01 2017
Journal Name
Journal Of Economics And Administrative Sciences
Application the generalized estimating equation Method (GEE) to estimate of conditional logistic regression model for repeated measurements
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Conditional logistic regression is often used to study the relationship between event outcomes and specific prognostic factors in order to application of logistic regression and utilizing its predictive capabilities into environmental studies. This research seeks to demonstrate a novel approach of implementing conditional logistic regression in environmental research through inference methods predicated on longitudinal data. Thus, statistical analysis of longitudinal data requires methods that can properly take into account the interdependence within-subjects for the response measurements. If this correlation ignored then inferences such as statistical tests and confidence intervals can be invalid largely.

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Crossref
Publication Date
Tue Feb 12 2019
Journal Name
Iraqi Journal Of Laser
Generation of True Random TTL Signals for Quantum Key-Distribution Systems Based on True Random Binary Sequences
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A true random TTL pulse generator was implemented and investigated for quantum key distribution systems. The random TTL signals are generated by low cost components available in the local markets. The TTL signals are obtained by using true random binary sequences based on registering photon arrival time difference registered in coincidence windows between two single – photon detectors. The true random TTL pulse generator performance was tested by using time to digital converters which gives accurate readings for photon arrival time. The proposed true random pulse TTL generator can be used in any quantum -key distribution system for random operation of the transmitters for these systems

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Publication Date
Sat Jan 20 2024
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
First Record of Phoretic Mite from Red Palm Weevil Rhynchophorus ferrugiuneus (Olivier,1790) from Basrah, Southern Iraq
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The red palm weevil Rhynchophorus ferrugineus (Olivier, 1790), which belongs to the family Curculionidae, order Coleoptera, is one of the most important palm pests, which leads to heavy losses in date palms. In the last few years, it has been recorded in Iraq, from Safwan city south of Iraq, where it was detected on date palm trees (Phoenix dactylifera L, Arecales: Arecaceae). In the current study, specimens of adult weevils were collected from infested date palms (Phoenix dactylifera), that showed signs of infection in Safwan district, south of Basra province. The results of the investigation showed the presence of phoretic mites associated with the red palm weevil Rhynchophorus ferrugineus (Olivier,

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Publication Date
Thu Feb 01 2024
Journal Name
Journal Of Engineering
Predicting Biochemical Oxygen Demand at the Inlet of Al-Rustumiya Wastewater Treatment Plant Using Different Mathematical Techniques
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Water quality planning relies on Biochemical Oxygen Demand BOD. BOD testing takes five days. The Particle Swarm Optimization (PSO) is increasingly used for water resource forecasting. This work designed a PSO technique for estimating everyday BOD at Al-Rustumiya wastewater treatment facility inlet. Al-Rustumiya wastewater treatment plant provided 702 plant-scale data sets during 2012-2022. The PSO model uses the daily data of the water quality parameters, including chemical oxygen demand (COD), chloride (Cl-), suspended solid (SS), total dissolved solids (TDS), and pH, to determine how each variable affects the daily incoming BOD. PSO and multiple linear regression (MLR) findings are compared, and their perfor

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Publication Date
Sun Mar 01 2009
Journal Name
Baghdad Science Journal
MORPHOLOGICAL STUDIES ON THE EFFECT OFNIGELLA SATIVA SEEDS ON THE MAMMARY GLAND OF MATURE MALE NORWAY RAT
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Nigella sativa seeds (NSS) are reputed traditionally and scientifically as a potent agent that promote milk secretion (galactagogue), but their mechanism of action is studied trivially. One suggestion was that these seeds are bio-transformed to sex hormones within the ovaries. Therefore, this investigation was designated to throw light on the action of these seeds in the absence of ovaries i.e. in male rats. Thirty Norway male albino rats were used in this investigation. They were divided into experimental (n=20,fed NSS 2g/ Kg body weight /day for 14 days) and control (n=10, fed placebo for 14 days). After sacrifice mammary gland and blood samples were obtained. Experimental rats revealed a significant increase (p (0.01>in

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Crossref
Publication Date
Thu Nov 02 2017
Journal Name
Iraqi Journal Of Laser
Enhancement the Sensitivity of Humidity Sensor Based on an Agarose Coating Transmission-Type Photonic Crystal Fiber Interferometer
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Photonic Crystal Fiber Interferometers (PCFIs) are widely used for sensing applications. This work presents the fabrication and the characterization of a relative humidity sensor based on a polymer-coated photonic crystal fiber that operates in a Mach- Zehnder Interferometer (MZI) transmission mode. The fabrication of the sensor involved splicing a short (1 cm) length of Photonic Crystal Fiber (PCF) between two single-mode fibers (SMF). It was then coated with a layer of agarose solution. Experimental results showed that a high humidity sensitivity of 29.37 pm/%RH was achieved within a measurement range of 27–95%RH. The sensor also showed good repeatability, small size, measurement accuracy and wide humidity range. The RH sensitivity o

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