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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
Tue Mar 25 2014
Journal Name
Sensors
Minimal Camera Networks for 3D Image Based Modeling of Cultural Heritage Objects
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Publication Date
Wed Jun 11 2003
Journal Name
Iraqi Journal Of Laser
The Use of Pulse Frequency Modulation Technique for Optical Video Communication System
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An optical video communication system is designed and constructed using pulse frequency modulation (PFM) technique. In this work PFM pulses are generated at the transmitter using voltage control oscillator (VCO) of width 50 ns for each pulse. Double frequency, equal width and narrow pulses are produced in the receiver be for demodulation. The use of the frequency doubling technique in such a system results in a narrow transmission bandwidth (25 ns) and high receiver sensitivity.

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Publication Date
Mon Apr 01 2019
Journal Name
Journal Of Engineering
Application of Waste Lead Acid Battery Plastic to Produce Lightweight Masonry Units
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The concrete industry consumes millions of tons of aggregate comprising of natural sands and gravels, each year. In recent years there has been an increasing trend towards using recycled aggregate to save natural resources and to produce lightweight concrete. This study investigates the possibility of using waste plastic as one of the components of lead-acid batteries to replace the fine aggregate by 50 and 70% by volume of concrete masonry units. Compared to the reference concrete mix, results demonstrated that a reduction of approximately 32.5% to 39.6% in the density for replacement of 50% to 70% respectively. At 28 days curing age, the compressive strength was decreased while the water absorption increased by increas

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Publication Date
Mon Feb 04 2019
Journal Name
Iraqi Journal Of Physics
Characterization of silver polyaniline nanocomposite thin films prepared by microwave induced plasma
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Polyaniline (PANI) and Ag/PANI nanocomposite thin films have prepared by microwave induced plasma. The Ag powder of average particle size of 50 nm, were used to prepare Ag/PANI nanocomposite thin films. The Ag/PANI nanocomposite thin films prepared by polymerization in plasma and characterized by UV-VIS, FTIR, AFM and SEM to study the effect of silver nanoparticles on the optical properties, morphology and structure of the thin films. The optical properties studies showed that the energy band gap of the Ag/PANI (5%wt silver) decreased from 3.6 to 3.2 eV, where the substrate location varied from 4.4 to 3.4 cm from the axis of the cylindrical plasma chamber. Also the optical energy gap decreased systematically from 3.3 to 3 eV with increas

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Publication Date
Mon Feb 04 2019
Journal Name
Iraqi Journal Of Physics
Nonlinear optical properties of synthesized porous nanostructures PMMA via template-directed methods
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Colloidal crystals (opals) made of close-packed polymethylmethacrylate (PMMA) were fabricated and grown by Template-Directed methods to obtain porous materials with well-ordered periodicity and interconnected pore systems to manufacture photonic crystals. Opals were made from aqueous suspensions of monodisperse PMMA spheres with diameters between 280 and 415 nm. SEM confirmed the PMMA spheres crystallized uniformly in a face-centered cubic (FCC) array. Optical properties of synthesized pores PMMA were characterized by UV–Visible spectroscopy. It shows that the colloidal crystals possess pseudo photonic band gaps in the visible region. A combination of Bragg’s law of diffraction and Snell’s law of refraction were used to calculate t

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Publication Date
Tue Oct 30 2018
Journal Name
Acs Omega
Catalytic Hydrogenation of p-Chloronitrobenzene to p-Chloroaniline Mediated by $γ$-Mo2N
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Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nit

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Publication Date
Thu Nov 01 2018
Journal Name
Environmental Technology & Innovation
Extraction of glycyrrhizin from licorice (Glycyrrhiza Glabra L.) by bulk liquid membrane
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In this work, the extraction of glycyrrhizin from Licorice using bulk liquid membrane technique was developed and optimized. The effect of various parameters such as pH of stripping and donor solutions, temperature, stirring speed and kinetic parameters were investigated. Moreover, to study the impact of the polarity of membrane solvent, two types of extraction solvents were used as a membrane solvent: n-Hexane was used as a non-polar solvent and 1-Hexanol was as a polar solvent. The optimum extraction condition was found (95.53%) using 1-Hexanol, rotating speed was 400 rpm, and pH of the acceptor and donor solutions were 8 and 5.5, respectively. The reaction kinetics constants ( and ) for the transport of glycyrrhizin from the donor pha

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Publication Date
Wed Jan 01 2020
Journal Name
Pakistan Journal Of Agricultural Sciences,
Evaluation of potent silver nanoparticles production from agaricus bisporus against helicobacter pylori
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Publication Date
Sun Nov 01 2015
Journal Name
Journal Of Engineering
Vibration analysis of angle-ply laminates composite plate under thermo-mechanical effect
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The paper presents mainly the dynamic response of an angle ply composite laminated plates subjected to thermo-mechanical loading. The response are analyzed by analytically using Newmark direct integration method with Navier solution, numerically by ANSYS. The experimental investigation is to fabricate the laminates and to find mechanical and thermal properties of glass-polyester such as longitudinal, transverse young modulus, shear modulus, longitudinal and transverse thermal expansion. Present of temperature could increase dynamic response of plate also depending on lamination angle, type of mechanical load and the value of temperature.

 

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Publication Date
Wed May 10 2023
Journal Name
Journal Of Engineering
Vibration Control Analysis of a Smart Flexible Cantilever Beam Using Smart Material
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This paper features the modeling and design of a pole placement and output Feedback control technique for the Active Vibration Control (AVC) of a smart flexible cantilever beam for a Single Input Single Output (SISO) case. Measurements and actuation actions done by using patches of piezoelectric layer, it is bonded to the master structure as sensor/actuator at a certain position of the cantilever beam.
The smart structure is modeled based on the concept of piezoelectric theory, Bernoulli -Euler beam theory, using Finite Element Method (FEM) and the state space techniques. The number of modes is reduced using the controllability and observability grammians retaining the first three
dominant vibratory modes, and for the reduced syste

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