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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
Wed Jun 02 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
Identification of microflora associated with dust falling on Karbala province and seasonal distribution
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Publication Date
Sat Jun 06 2020
Journal Name
Journal Of The College Of Education For Women
Image classification with Deep Convolutional Neural Network Using Tensorflow and Transfer of Learning
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The deep learning algorithm has recently achieved a lot of success, especially in the field of computer vision. This research aims to describe the classification method applied to the dataset of multiple types of images (Synthetic Aperture Radar (SAR) images and non-SAR images). In such a classification, transfer learning was used followed by fine-tuning methods. Besides, pre-trained architectures were used on the known image database ImageNet. The model VGG16 was indeed used as a feature extractor and a new classifier was trained based on extracted features.The input data mainly focused on the dataset consist of five classes including the SAR images class (houses) and the non-SAR images classes (Cats, Dogs, Horses, and Humans). The Conv

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Publication Date
Sun Sep 06 2015
Journal Name
Baghdad Science Journal
Preparation and Characterization of Some Metal Complexes with Heterocyclic Azo Ligand (4-SuBAI)
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The preparation and characterization of the Cu (II), Co(II), Ni(II), Zn(II), Cd(II), and Hg(II) metal complexes of heterocyclic azo ligand 2-[(4`-sulphamide phenyl) azo] -4,5-diphenyl imidazole (4-SuBAI) have been studied by elemental analysis, FT-IR and UV-Vis Spectroscopic, magnetic moment and molar conductance methods. The analytical data showed that all chelate complexes were prepared with (metal-ligand) ratio of (1:2). The general formula of these complexes was [ML2X2]. nH2O [were L=2-[(4`-sulphamide phenyl) azo]-4,5-diphenyl imidazole and X=Cl, and the octahedral geometry were suggested for these complexes .

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Publication Date
Sun Jan 01 2017
Journal Name
International Journal Of Medical Research & Health Sciences
Clinical and Radiographical Assessment of Alveolar Bone Loss Associated with Overhang Amalgam Filling
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Publication Date
Wed Nov 01 2017
Journal Name
Journal Of Engineering
Impact of Preparing HMA with Modified Asphalt Cement on Moisture and Temperature Susceptibility
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Many researchers tried to prevent or reduce moisture damage and its sensitivity to temperature to improving the performance of hot mix asphalt because it is decreasing the functional and structural life of fixable pavement due to the moisture damage had exposed to it.

The main objective of this study is to inspect the effect of (fly ash “3%, 6%, 12%”, hydrated lime”5%, 10%, 20%” and silica fumes”1%, 2%, 4%) referring to previous research by the net weight asphalt cement as a modified material on the moisture and temperature sensitivity of hot mix asphalt. This was done using asphalt from AL-Nasiria refinery with penetration grade 40-50, nominal maximum size (12.5) mm (surface course) of aggregate and on

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Publication Date
Thu Jun 27 2024
Journal Name
Malaysian Journal Of Mathematical Sciences
Dynamics of a Social Model for Marriage and Divorce Relationship with Fear Effect
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The objective of this article is to delve into the intricate dynamics of marriage relationships, exploring the impact of emotions such as fear, love, financial considerations and likability. In our investigation, we adopt a perspective that acknowledges the nonlinear nature of interactions among individuals. Diverging from certain prior studies, we propose that the fear element within the context of marriage is not a singular, isolated factor but rather a manifestation resulting from the amalgamation of numerous social issues. This, in turn, contributes to the emergence of strained and unsuccessful relationships. Unlike conventional approaches, we extensively examine the conditions essential for the existence of all socially signifi

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Publication Date
Fri Jun 03 2022
Journal Name
Basra Journal Of Science
Morphological and Electrical properties of Polyvinylpyrrolidone/Multi-walled Carbon Nanotubes Nanocomposite with Graphene
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The solution casting method was used to prepare a polyvinylpyrrolidone (PVP)/Multi-walled carbon nanotubes (MWCNTs) nanocomposite with Graphene (Gr). Field Effect Scanning Electron Microscope (FESEM) and Fourier Transformer Infrared (FTIR) were used to characterize the surface morphology and optical properties of samples. FESEM images revealed a uniform distribution of graphene within the PVP-MWCNT nanocomposite. The FTIR spectra confirmed the nanocomposite information is successful with apperaring the presence of primary distinct peaks belonging to vibration groups that describe the prepared samples.. Furthermore, found that the DC electrical conductivity of the prepared nanocomposites increases with increasing MWCNT concentratio

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Publication Date
Thu Sep 01 2005
Journal Name
Journal Of Sport Sciences
Comparison study in some kinematics variables in (100) meter butterfly swimming to first and second ranking in world swimming championship Espana 2003
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The aim of study was making comparison in some kinematics variables in (100) meter butterfly swimming to first and second ranking in championship 2003 Espana, so noticed there is no such like this study in our country in comparison study for international champions therefore not specific and scientific discovering to these advanced levels, also the researchers depend on group of kinematics variables when the comparison making and it was included (50 meter the first, 50 meter the second, the differences between the first (50) meter and the second , more over basic variables in (100) meter butterfly , after having the results and treat it statistically the researchers reaches to two conclusions which was: • Success the first rank in startin

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Publication Date
Sun Feb 15 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Nasopharyngeal Dimensions in Relation to Some Dento-Cranial Variables in Class I and II Skeletal Patterns (A Comparative Cephalometric Study)
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Background: The size of the nasopharyngeal airway was believed to have an important role in the development of the dentofacial structure. This study was carried out to test the relation between the nasopharyngeal dimensions with some dento-cranial measurements in class I and II jaw relationship. Materials and Methods: This study was done on 60 subjects (30 males and 30 females) at age range 18-25 years. Cephalometric radiograph has been taken to each subject and the measurements were recorded. The sample was divided into two groups, class I skeletal relationship (15 males and 15 females) and class II skeletal relationship (15 males and 15 females). Comparisons between the different study groups were undertaken. Results: In class I skeletal

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Publication Date
Fri Feb 01 2019
Journal Name
Journal Of Economics And Administrative Sciences
tourism planning and its impact in reducing the unemployment rate in Iraq for the period (1985 – 2015) An analytical study
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Abstract

     The problem of the study is the main question (Can tourism planning address the phenomenon of unemployment in Iraq ?) , And the importance of the study in the fact that the tourism sector can become an effective development alternative in many countries, especially Iraq, as tourism contributes to diversify sources of income and stimulate other economic sectors , We know how important Iraq's qualifications are in the field of tourism and what it can generate on the public treasury, To confirm the current study on the need to pay attention to tourism planning for its role in providing employment opportunities that reduce the unemployment rate in the future.

 &n

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