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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 Nov 14 2022
Journal Name
Biomedicine
Cytotoxic effect of cloned EGFP gene on NCI-H727 cell line via genetically engineered gene transfer system
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Introduction and Aim: Cancers are a complex group of genetic illnesses that develop through multistep, mutagenic processes which can invade or spread throughout the body. Recent advances in cancer treatment involve oncolytic viruses to infect and destroy cancer cells. The Newcastle disease virus (NDV), an oncolytic virus has shown to have anti-cancer effects either directly by lysing cancer cells or indirectly by activating the immune system. The green fluorescent protein (GFP) has been widely used in studying the anti-tumor activity of oncolytic viruses. This study aimed to study the anticancer effect of a recombinant rNDV-GFP clone on NCI-H727 lung carcinoma cell line in vitro.   Materials and Methods: The GFP gene was inserted t

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Publication Date
Sun Jan 01 2012
Journal Name
Advances In Materials Physics And Chemistry
The Effect of Zn Concentration on the Optical Properties of Cd<sub>10–x</sub>Zn<sub>x</sub>S Films for Solar Cells Applications
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Publication Date
Thu Sep 01 2022
Journal Name
Iaes International Journal Of Robotics And Automation
Implementation of a complex fractional order proportional-integral-derivative controller for a first order plus dead time system
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This paper presents the implementation of a complex fractional order proportional integral derivative (CPID) and a real fractional order PID (RPID) controllers. The analysis and design of both controllers were carried out in a previous work done by the author, where the design specifications were classified into easy (case 1) and hard (case 2) design specifications. The main contribution of this paper is combining CRONE approximation and linear phase CRONE approximation to implement the CPID controller. The designed controllers-RPID and CPID-are implemented to control flowing water with low pressure circuit, which is a first order plus dead time system. Simulation results demonstrate that while the implemented RPID controller fails to stabi

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Publication Date
Tue May 02 2023
Journal Name
Social Science Journal
An Investigation of Microstructure Analysis for World Health Organizatioan Speeches during Covid-19 Pandemic: Adopted Van Dijk Theory
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Publication Date
Tue Nov 30 2021
Journal Name
Iraqi Journal Of Science
Data integrity enhancement for the encryption of color images based on CRC64 technique using multiple look-up tables
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Communication is one of the vast and rapidly growing fields of engineering, where
increasing the efficiency of communication by overcoming the external
electromagnetic sources and noise is considered a challenging task. To achieve
confidentiality for color image transmission over the noisy communication channels
a proposed algorithm is presented for image encryption using AES algorithm. This
algorithm combined with error detections using Cyclic Redundancy Check (CRC) to
preserve the integrity of the encrypted data. This paper presents an error detection
method uses Cyclic Redundancy Check (CRC), the CRC value can be generated by
two methods: Serial and Parallel CRC Implementation. The proposed algorithm for
the

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Publication Date
Tue Jan 30 2024
Journal Name
Iraqi Journal Of Science
The L^P-spaces of functions from the n-dimensional real space to the N-dimensional quaternionic space
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     In this paper, we introduce new definitions of the - spaces  namely the    - spaces  Here,  and  are natural numbers that are not necessarily equal, such that . The space  refers to the n-dimensional Euclidean space,  refers to the quaternions set and  refers to the N-dimensional quaternionic space. Furthermore, we establish and prove some properties of their elements. These elements are quaternion-valued N-vector functions defined on , and the  spaces  have never been introduced in this way before.

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Publication Date
Mon Mar 23 2020
Journal Name
Journal Of Engineering
Utilization of Glycerol for Glycerol Carbonate Synthesis via Transesterfication Reaction over Bio-Char Catalyst prepared from reed plant
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Biodiesel production process was attracted more attention recently due to the surplus quantity of glycerol (G) as a byproduct from the process. Glycerol Utilization must take in to consideration to fix this issue also, to ensure biodiesel industry sustainability. Highly amount of Glycerol converted to more benefit material Glycerol carbonate (GC) was one of the most allurement compound derived from glycerol by transesterification of glycerol with dimethyl carbonate (DMC). Various parameters have highly impact on transesterification was investigated like catalyst loading (1-5) %wt., molar ratio of DMC: glycerol (5:1 – 1:1), reaction time (30 - 150) min and temperature (40 – 80) ᴼC. The Optimum glycerol carbonate yie

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Publication Date
Fri Jan 25 2019
Journal Name
Journal Of Al-qadisiyah For Computer Science And Mathematics Vol
Predicate the Ability of Extracorporeal Shock Wave Lithotripsy (ESWL) to treat the Kidney Stones by used Combined Classifier
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Extracorporeal Shock Wave Lithotripsy (ESWL) is the most commonplace remedy for kidney stone. Shock waves from outside the body frame are centered at a kidney stone inflicting the stone to fragment. The success of the (ESWL) treatment is based on some variables such as age, sex, stone quantity stone period and so on. Thus, the prediction the success of remedy by this method is so important for professionals to make a decision to continue using (ESWL) or tousing another remedy technique. In this study, a prediction system for (ESWL) treatment by used three techniques of mixing classifiers, which is Product Rule (PR), Neural Network (NN) and the proposed classifier called Nested Combined Classi

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Publication Date
Fri Dec 29 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Efficacy of Some Insect Growth Regulators (IGR) Against Jasmine White Fly Alearoclava Jasimini ( Homoptera: Aleyrodidae) on Citrus Tree
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The efficacy of five insect growth regulators has been tested against white fly larva Alearoclava jasimini on citrus tree orchards. Data from field tl'ia ls con finned that percent mortalities were 43.7, 33.9, 23.7, 20.8 and     12.3  for  Admiral ( I miL)  pyriproxefen, Nomol t  1 5 SC  (!milL) Teflubenzuren , Match 050 EC (  I milL ) Lufenuren , cascade I 0 F.C (

0.9mi/L) flufenoxaron, and Dimiline 10 EC ( I milL)  Difluben- zuron. The result indicated that Admiral and Nomolt have a continuous  effect for one month , so the treatment needs to be repeated for each four weeks. Also, Admiral and Nomolt effect against eggs hatching by 41. 3 % and

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    Publication Date
    Mon Jun 01 2020
    Journal Name
    Iraqi Journal Of Physics
    Effect depositions parameters on the characteristics of Ni0.5Co0.5Fe2O4 nanocomposite films prepared by DC reactive magnetron Co-Sputtering technique
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    In this work, spinel ferrites (NiCoFe2O4) were prepared as thin films by dc reactive dual-magnetron co-sputtering technique. Effects of some operation parameters, such as inter-electrode distance, and preparation conditions such as mixing ratio of argon and oxygen in the gas mixture, on the structural and spectroscopic characteristics of the prepared samples were studied. For samples prepared at inter-electrode distance of 5 cm, only one functional group of OH- was observed in the FTIR spectra as all bands belonging to the metal-oxygen vibration were observed. Similarly, the XRD results showed that decreasing the pressure of oxygen in the gas mixture lead to grow more crystal planes in the samples prepare

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