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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
Thu Sep 01 2016
Journal Name
Journal Of Engineering
Movement of Irrigation Water in Soil from a Surface Emitter
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Trickle irrigation is one of the most conservative irrigation techniques since it implies supplying water directly on the soil through emitters. Emitters dissipate energy of water at the end of the trickle irrigation system and provide water at emission points. The area wetted by an emitter depends upon the discharge of emitter, soil texture, initial soil water content, and soil permeability. The objectives of this research were to predict water distribution profiles through different soils for different conditions and quantify the distribution profiles in terms of main characteristics of soil and emitter. The wetting patterns were simulated at the end of each hour for a total time of application of 12 hrs, emitter disch

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Publication Date
Thu Dec 31 2015
Journal Name
Al-khwarizmi Engineering Journal
Design and Construction of Electrical Magnate to Study its Efficiency and the Optimum Parameters to Produce Alkaline Magnetic Water and Treating the Sea Water to be Suitable for Irrigation
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Abstract

Electrical magnate  was designed and constructed,  the optimum Magnetic flux  and the effect of time on the physical properties of the alkaline (magnetic water) produced from the bottled drinking water [the total dissolved solids (TDS) or the electrical conductivity, and pH] were studied, to simulate ZamZam water in Mekka Saudi Arabia. Also, the efficiency of magnetic field from this designed electrical magnate in decreasing the TDS of sea water (of 1500 ppm NaCl Content), to convert it to water suitable for irrigation (TDS<1000 ppm) was investigated in this work.The results show that the magnetic flux from our designed electrical magnate in the range of (0.013- 0.08) Tesla and 30 minut

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Publication Date
Wed Jul 29 2020
Journal Name
Frontiers In Physiology
Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) in Human Lung Microvascular Endothelial Cells Controls Oxidative Stress, Reactive Oxygen-Mediated Cell Signaling and Inflammatory Responses
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Publication Date
Tue Jul 22 2025
Journal Name
Journal Of Baghdad College Of Dentistry
Immunohistochemical expression of ICAM-1 and Cortactin as cell adhesive molecule and invasive markers in Hodgkin’s and non-Hodgkin’s lymphoma of the head and neck region (A comparative study)
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Background: Lymphomas are a group of diseases caused by malignant lymphocytes that accumulate in lymph nodes and cause the characteristic clinical features of lymphadenopathy. Intercellular adhesion molecule-1 (ICAM-1) (CD54) is a transmembrane glycoprotein belonging to the immunoglobulin superfamily of adhesion molecules. Cortactin was first identified as one of the major substrates for src kinase. because it localized to Cortical actin structures, The aims of this study was to evaluate and compare the immunohistochemical of ICAM-1 expression as cell adhesion molecule marker and Cortactin expression as invasive marker. Material and Methods: This study was performed on (68) formalin-fixed, paraffin-embedded blocks, histopathologically diagn

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Publication Date
Sun Oct 01 2017
Journal Name
Applied Energy
Hourly yield prediction of a double-slope solar still hybrid with rubber scrapers in low-latitude areas based on the particle swarm optimization technique
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Publication Date
Fri Feb 03 2023
Journal Name
Buildings
Flexural Performance of a Novel Steel Cold-Formed Beam–PSSDB Slab Composite System Filled with Concrete Material
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In this study, the flexural performance of a new composite beam–slab system filled with concrete material was investigated, where this system was mainly prepared from lightweight cold-formed steel sections of a beam and a deck slab for carrying heavy floor loads as another concept of a conventional composite system with a lower cost impact. For this purpose, seven samples of a profile steel sheet–dry board deck slab (PSSDB/PDS) carried by a steel cold-formed C-purlins beam (CB) were prepared and named “composite CBPDS specimen”, which were tested under a static bending load. Specifically, the effects of the profile steel sheet (PSS) direction (parallel or perpendicular to the span of the specimen) using different C-purlins c

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Publication Date
Fri Jul 21 2023
Journal Name
Journal Of Engineering
Design and Implementation of a Multiplier free FPGA based OFDM Transmitter
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Orthogonal Frequency Division Multiplexing (OFDM) is an efficient multi-carrier technique.The core operation in the OFDM systems is the FFT/IFFT unit that requires a large amount of hardware resources and processing delay. The developments in implementation techniques likes Field Programmable Gate Array (FPGA) technologies have made OFDM a feasible option. The goal of this paper is to design and implement an OFDM transmitter based on Altera FPGA using Quartus software. The proposed transmitter is carried out to simplify the Fourier transform calculation by using decoder instead of multipliers. After programming ALTERA DE2 FPGA kit with implemented project, several practical tests have been done starting from monitoring all the results of

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Publication Date
Sat Sep 01 2007
Journal Name
Al-khwarizmi Engineering Journal
Optimum design of stiffened square plates for longitudinal and square ribs
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For a given loading, the stiffness of a plate or shell structure can be increased significantly by the addition of ribs or stiffeners. Hitherto, the optimization techniques are mainly on the sizing of the ribs. The more important issue of identifying the optimum location of the ribs has received little attention. In this investigation, finite element analysis has been achieved for the determination of the optimum locations of the ribs for a given set of design constraints. In the conclusion, the author underlines the optimum positions of the ribs or stiffeners which give the best results. 

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Publication Date
Wed Sep 10 2014
Journal Name
International Journal Of Computer Applications
Design and Implementation of Appliance Controller using Traditional or Smart Phone
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Mobile phones are widely used nowadays, for different application such as wireless control and monitoring due to its availability and ease of use. The implemented system is based on "global system mobile (GSM)" network by using "short message service (SMS)". The design mainly contains a GSM modem and interfacing unit circuit with microcontrollers. This system could control up to eight different electrical devices such as light, Air conditioner, washing machine and many more applications which needed in daily life in different area (House, Office, or factory, etc.). The control is done by sending a specific SMS messages from traditional or smart phone. The controlling devices are restricted to a pre-defined phone number and are set in the so

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Publication Date
Wed Oct 20 2010
Journal Name
The International Journal Of Advanced Manufacturing Technology
Finite element modeling and simulation of proposed design magneto-rheological valve
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Magneto-rheological (MR) valve is one of the devices generally used to control the speed of Hydraulic actuator of MR fluid. The performance of valve depends on the magnetic circuit design. Present study deals with a new design of MR valve. A mathematical model for the MR valve is developed and the simulation is carried out to evaluate the newly developed MR valve. The design of the magnetic circuit is accomplished by magnetic finite element software such as Finite Element Method Magnetic (FEMMR). The model dimensions of MR valve, material properties are taken into account. The results of analysis are presented in terms of magnetic strength H and magnetic flux density B. The simulation results based on the proposed model indicate that the ef

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