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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 28 2023
Journal Name
Iraqi Journal Of Computer, Communication, Control And System Engineering
A Comparative Study Between the Fragile and Robust Watermarking Techniques and Proposing New Fragile Watermarking with Embedded Value Technique
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Since the Internet has been more widely used and more people have access to multimedia content, copyright hacking, and piracy have risen. By the use of watermarking techniques, security, asset protection, and authentication have all been made possible. In this paper, a comparison between fragile and robust watermarking techniques has been presented to benefit them in recent studies to increase the level of security of critical media. A new technique has been suggested when adding an embedded value (129) to each pixel of the cover image and representing it as a key to thwart the attacker, increase security, rise imperceptibility, and make the system faster in detecting the tamper from unauthorized users. Using the two watermarking ty

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Publication Date
Mon Aug 01 2016
Journal Name
Enzyme And Microbial Technology
In Search of the E. coli Compounds that Change the Antibiotic Production Pattern of Streptomyces coelicolor During Inter-species Interaction
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Publication Date
Wed Sep 30 2009
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Extraction of medicinal compounds from botanicals using bulk liquid membrane in rotating film contactor: Recovery of vinblastine from catharanthus roseus.
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The interest of application of liquid membrane (pertraction) processes for recovery of medicinal compounds from dilute ammoniacal leach solutions is demonstrated. Selectivity of the liquid membrane ensures a preferential transport of the desired solute from the native extract into the strip solution, vinblastine was successfully extracted from basic media (pH 9.2) and stripped by acidic media of sulfuric acid (pH= 1.3) applying continuous pertraction in a rotating discs contactor and using n-decane as liquid membrane. Transport of vinblastine in three-liquid-phase system was studied and performed by means of a kinetic model involving two consecutive irreversible first-order reactions. The kinetic parameters (apparent rate constants of th

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Publication Date
Sun Apr 16 2017
Journal Name
Tikrit Journal For Dental Sciences
Evaluation of Apical Transportation and Curve Straightening of Curved Root Canals after Preparation with Different Nickel - Titanium Rotary Systems (Comparative in Vitro Study)
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The goals of endodontic preparation were to shape and clean the space of the root canal and remove microorganisms, affected dentin and pulp, the apical foramen and the canal curve should be protected from being transported during endodontic canal preparation. The aim of this study was to evaluate the curve straightening of curved root canals and apical transportation after preparation with four rotary systems. Forty mesial roots of the lower 1st molars teeth only the mesiobuccal canals were used, these roots were immersed into cold clear acrylic , the teeth roots divided into four groups according to rotary system used for preparation of the canals (ten roots for each group):. group I: ProTaper Next rotary system, group II: IRaCe Plus rotar

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Publication Date
Sun Mar 26 2023
Journal Name
Wasit Journal Of Pure Sciences
Covid-19 Prediction using Machine Learning Methods: An Article Review
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The COVID-19 pandemic has necessitated new methods for controlling the spread of the virus, and machine learning (ML) holds promise in this regard. Our study aims to explore the latest ML algorithms utilized for COVID-19 prediction, with a focus on their potential to optimize decision-making and resource allocation during peak periods of the pandemic. Our review stands out from others as it concentrates primarily on ML methods for disease prediction.To conduct this scoping review, we performed a Google Scholar literature search using "COVID-19," "prediction," and "machine learning" as keywords, with a custom range from 2020 to 2022. Of the 99 articles that were screened for eligibility, we selected 20 for the final review.Our system

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Publication Date
Mon Mar 13 2017
Journal Name
Journal Of Baghdad College Of Dentistry
Computer Assisted Immunohistochemical Score Prediction Via Simplified Image Acquisition Technique
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Background: techniques of image analysis have been used extensively to minimize interobserver variation of immunohistochemical scoring, yet; image acquisition procedures are often demanding, expensive and laborious. This study aims to assess the validity of image analysis to predict human observer’s score with a simplified image acquisition technique. Materials and methods: formalin fixed- paraffin embedded tissue sections for ameloblastomas and basal cell carcinomas were immunohistochemically stained with monoclonal antibodies to MMP-2 and MMP-9. The extent of antibody positivity was quantified using Imagej® based application on low power photomicrographs obtained with a conventional camera. Results of the software were employed

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Publication Date
Sun Jan 01 2023
Journal Name
Computers, Materials & Continua
Hybrid Deep Learning Enabled Load Prediction for Energy Storage Systems
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Publication Date
Wed Oct 05 2016
Journal Name
Al-academy
Relationship of psychological time with elements of movie's expression Example) movies, which their events takes, place in one day / as)
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This research deals with and which was entitled: relationship between psychological time and elements of filming expression (one-day event filmsas an example). It is about the relationship of psychological time (internal) with the elements of filming expression and how the time affected when using these elements in terms of its deceleration or acceleration. In particular, this research focus on elements that slow down time or stops it when using these elements. As one day time is short and heavy at the time of spectators in terms of the large number of film events which makes the viewer runs out of breath to understand the nature of those events and then identify the causes and consequences, as they occur in a short time (one day time) a

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Publication Date
Wed Mar 20 2019
Journal Name
Al-khwarizmi Engineering Journal
Design and Simulation of Closed Loop Proportional Integral (PI) Controlled Boost Converter and 3-phase Inverter for Photovoltaic (PV) Applications
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This research deals with the design and simulation of a solar power system consisting of a KC200GT solar panel, a closed loop boost converter and a three phase inverter by using Matlab / Simulink. The mathematical equations of the solar panel design are presented. The electrical characteristics of the panel are tested at the values ​​of 1000  for light radiation and 25 °C for temperature environment. The Proportional Integral (PI) controller is connected   as feedback with the Boost converter to obtain a stable output voltage by reducing the oscillations in the voltage to charge a battery connected to the output of the converter. Two methods (Particle Swarm Optimization (PSO) and Zeigler- Nichols) are used for tuning

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Publication Date
Tue May 01 2018
Journal Name
Journal Of Physics: Conference Series
Synthesis, Characterization and the Corrosion Inhibition Study of Two Schiff Base Ligands Derived From Urea and Thiourea and Their Complexes with Cu(II) and Hg(II) Ions
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