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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 08 2021
Journal Name
Baghdad Science Journal
design of cdte photoconductor detector and study of some electrical
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Been manufacturing detector Altosalih optical pattern contact metal semiconductor through deposition poles of aluminum metal on the chips of crystal cadmium Tleraad (CdTe) with directional [111] and growing with laboratory and annealed at a temperature 80c for 30 minutes and eat Study of some electrical properties nailed and scoutNmadj ??????? copper with non ??????? models to see effect Alichoab well research deals impact Alichoab and frequency detector resistance

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Publication Date
Sun Dec 30 2018
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Prediction of penetration Rate and cost with Artificial Neural Network for Alhafaya Oil Field
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Prediction of penetration rate (ROP) is important process in optimization of drilling due to its crucial role in lowering drilling operation costs. This process has complex nature due to too many interrelated factors that affected the rate of penetration, which make difficult predicting process. This paper shows a new technique of rate of penetration prediction by using artificial neural network technique. A three layers model composed of two hidden layers and output layer has built by using drilling parameters data extracted from mud logging and wire line log for Alhalfaya oil field. These drilling parameters includes mechanical (WOB, RPM), hydraulic (HIS), and travel transit time (DT). Five data set represented five formations gathered

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Medicinal And Chemical Sciences
Synthesis and Identification of New 2-Substituted-1,3,4-Oxadiazole Compounds from Creatinine and Study Their Antioxidant Activities
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Scopus
Publication Date
Thu Dec 01 2022
Journal Name
Environmental Nanotechnology, Monitoring & Management
Synthesis of nano-magnetite and magnetite/synthetic geopolymer nano-porous composite for application as a novel adsorbent
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In this work magnetite/geopolymer composite (MGP) were synthesized using a chemical co-precipitation technique. The synthesized materials were characterized using several techniques such as: “X-ray diffraction (XRD), Fourier-transform infrared spectroscopy (FTIR), vibrating sample-magnetometer (VSM), field-emission scanning electron microscopy (FE-SEM), energy dispersive X-ray spectroscopy (EDS), Brunauer–Emmett–Teller (BET) and Barrentt-Joyner-Halenda (BJH)” to determine the structure and morphology of the obtained material. The analysis indicated that metal oxide predominantly appeared at the shape of the spinel structure of magnetite, and that the presence of nano-magnetite had a substantial impact on the surface area and pore st

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Publication Date
Fri Jan 01 2016
Journal Name
Arpn Journal Of Engineering And Applied Sciences
Implementation And Evaluation Of Apm 2.6 - Controlled Quadcopter With Aerial Imagery As A Case Study
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Scopus
Publication Date
Sun Mar 04 2012
Journal Name
Baghdad Science Journal
Phase transformation study of Iraqi Bentonite with Al2O3 and MgO as additions at high temperatures
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Iraqi bentonite is used as main material for preparing ceramic samples with the additions of alumina and magnesia. X-ray diffractions analyses were carried out for the raw material at room temperature. The sequence of mineral phase's transformations of the bentonite for temperatures 1000 ,1100 ,1200 and 1250 ºC reflects that it finally transformed in to mullite 39.18% and cristobalite 62.82%. Samples of different weight constituent were prepared. The effect of its constitutional change reveals through its heat treatments at 1000,1100,1200,1250and 1300ºC .The samples of additions less than 15% of alumina and magnesia could not stand up to 1300ºC while the samples of addition more than 15% are stable .That is shown by analy

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Publication Date
Sun Jun 02 2024
Journal Name
Methods And Objects Of Chemical Analysis
Simultaneous Spectrophotometric Determination of Piroxicam, Naproxen, Diclofenac Sodium and Mefenamic Acid in Pharmaceutical Formulations by Partial Least Squares Method
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A chemometric method, partial least squares regression (PLS) was applied for the simultaneous determination of piroxicam (PIR), naproxen (NAP), diclofenac sodium (DIC), and mefenamic acid (MEF) in synthetic mixtures and commercial formulations. The proposed method is based on the use of spectrophotometric data coupled with PLS multivariate calibration. The Spectra of drugs were recorded at concentrations in the linear range of 1.0 - 10 μg mL-1 for NAP and from 1.0 - 20 μg mL-1 for PIR, DIC, and MEF. 34 sets of mixtures were used for calibration and 10 sets of mixtures were used for validation in the wavelength range of 200 to 400 nm with the wavelength interval λ = 1 nm in methanol. This method has been used successfully to quant

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Publication Date
Wed Sep 12 2018
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Cryptography with Dynamic DNA Depending on Edge Detection
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Making the data secure is more and more concerned in the communication era. This research is an attempt to make a more secured information message by using both encryption and steganography. The encryption phase is done with dynamic DNA complementary rules while DNA addition rules are done with secret key where both are based on the canny edge detection point of the cover image. The hiding phase is done after dividing the cover image into 8 blocks, the blocks that are used for hiding selected in reverse order exception the edge points. The experiments result shows that the method is reliable with high value in PSNR

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Publication Date
Tue Jun 01 2021
Journal Name
Iraqi Journal Of Physics
Study of the Static and Dynamic Nuclear Properties and Form Factors for Some Magnesium Isotopes 29-34 Mg
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Nuclear structure of 29-34Mg isotopes toward neutron dripline have been investigated using shell model with Skyrme-Hartree–Fock calculations. In particular nuclear densities for proton, neutron, mass and charge densities with their corresponding rms radii, neutron skin thicknesses and inelastic electron scattering form factors are calculated for positive low-lying states. The deduced results are discussed for the transverse form factor and compared with the available experimental data. It has been confirmed that the combining shell model with Hartree-Fock mean field method with Skyrme interaction can accommodate very well the nuclear excitation properties and can reach a highly descriptive and predictive power when investiga

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Publication Date
Sun Apr 27 2025
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
CD40 Gene Variants and Disease Susceptibility: A Comprehensive Review of Associations with Immune-Mediated Inflammatory Diseases, Cancer, and Infectious Diseases
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CD40 is a type 1 transmembrane protein composed of 277 amino acids, and it belongs to the tumor necrosis factor receptor (TNFR) superfamily. It is expressed in a variety of cell types, including normal B cells, macrophages, dendritic cells, and endothelial cells, as a costimulatory molecule. This study aims to summarize the CD40 polymorphism effect and its susceptibility to immune-related disorders. The CD40 gene polymorphisms showed a significant association with different immune-related disorders and act as a risk factor for increased susceptibility to these diseases.

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