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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
Fri Oct 01 2021
Journal Name
International Journal Of Electrical And Computer Engineering (ijece)
Design and implementation of silicon single-photon avalanche photodiode modeling tool for QKD systems
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Single-photon detection concept is the most crucial factor that determines the performance of quantum key distribution (QKD) systems. In this paper, a simulator with time domain visualizers and configurable parameters using continuous time simulation approach is presented for modeling and investigating the performance of single-photon detectors operating in Gieger mode at the wavelength of 830 nm. The widely used C30921S silicon avalanche photodiode was modeled in terms of avalanche pulse, the effect of experiment conditions such as excess voltage, temperature and average photon number on the photon detection efficiency, dark count rate and afterpulse probability. This work shows a general repeatable modeling process for significant perform

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Publication Date
Tue Aug 15 2023
Journal Name
Al-academy
The Aestheticof Balance And Its Relationship To The Design of The Industrial Product Shape
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The study tagged: (The aesthetics of balance and its relationship to the design of the body of the industrial product) discussed the role of balance in the design of industrial products of different shapes, colors and sizes, as well as their function. Based on the research problem that was determined by the following question: What is the relationship between balance and the design of the body of the industrial product? The aim of the research is to: reveal the statement of the effectiveness of the balance in the design of the industrial product body.
The study was defined in four chapters: in the first chapter, a problem, the importance, and the aim of the research were presented. The second chapter contained the theoretical framewor

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Publication Date
Tue Mar 28 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Design, Synthesis, Characterization and Comparative Cytotoxic Evaluation of bis-(2- mercaptoacetate) gold (III) chloride
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In recent years , the interest in gold (III) species have gained more and more attention for cancer chemotherapy , this was stimulating by the possibility to develop new agents with mode of action and clinical profile different from the established platinum metalodrugs.

With this frame, recently new square planar Au(III)  complexes (Au(L)(L')n); where L=SCH2COO- ; L'=HSCH2COO- had been synthesized with S/O – donor ligands.

In this article and by the aim to replace, one of (L') ligand by anion chloride ligand (which supposedly more relevant for the biodistribution of the compound than for its pharmacodynamic effects), new complex (Au(L')

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Publication Date
Wed Mar 11 2020
Journal Name
Periodicals Of Engineering And Natural Sciences
Applied multivariate analysis of variance in experiment of randomized design
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The general aim of an experimental design in this paper was to estimate the different treatments effects on the responses by statistical methods. The estimates must be averting biases and the random errors minimized as much as possible. We used multivariate analysis of variance (MANOVA) to analyze design of experiments for several responses. In this paper, we provided three fertilizers (mineral, humic, micro-elements) applied on Yellow Maize experiment. This experiment was conducted by completely randomized design (CRD). We tested four responses (Chlorophyll in paper, total ton / ha, paper area / cm2 and plant height / cm) together to find significant test between them. The partial correlations are between Chlorophyll in paper and total ton

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Publication Date
Sat Oct 27 2018
Journal Name
Surface And Coatings Technology
Effect of surface treatment of zirconia-ceramic dental restorations
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The zirconia ceramic restoration (ZCR) is used as substitutes for the metal-ceramic restoration. Clinical studies demonstrating of ZCRs showed a high fracture incidence of veneering layer than metal-ceramic restorations. This attributed to the low bond strength of zirconia to veneering ceramic as a result of lacking of glass content in its matrix. Surface treatment was proposed to improve the bonding strength between zirconia and veneering ceramic. Several studies revealed that some treatment such as airborne particle abrasion (APA) is responsible for generating chipping of veneering ceramic. The study aimed to develop a new zirconia coatings to increase bonding strength between zirconia substrate and veneering porcelain. Three groups of 15

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Publication Date
Tue Jul 01 2025
Journal Name
Iraqi Journal Of Hematology
The role of CD319, CD117, CD28, CD49e, CD56, and CD44 expression as diagnostic and prognostic markers in multiple myeloma
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BACKGROUND Multiple myeloma (MM) is a plasma cell disorder characterized by the infiltration of clonal plasma cells in the bone marrow and the detection of a monoclonal immunoglobulin in serum and/or urine. Renal failure, anemia, hypercalcemia, and the presence of bone lesions are the hallmarks of the disease. The study aimed to evaluate the clinical, hematological, radiological, and immunophenotypic features of MM patients and to identify prognostic factors influencing survival outcomes. This cohort study included 77 newly diagnosed, untreated MM patients. Their clinical presentation, laboratory data, imaging results, and the expression of flow cytometry markers were analyzed in correlation with the 1-year overall survival (OS). The mean a

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Publication Date
Sun Nov 01 2015
Journal Name
Iosr Journal Of Dental And Medical Sciences (iosr-jdms)
Acanthosis Nigricans as a Cause of Facial M Elanosis (Clinical Andhistopathological Study
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PKE Sharquie MD, PDPAA Noaimi MD, DDV, FDSM Al-Ogaily MD, IOSR Journal of Dental and Medical Sciences (IOSR-JDMS), 2015

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Publication Date
Thu Apr 01 2021
Journal Name
Iop Conference Series: Earth And Environmental Science
Groundwater Quality Study Based on the Existence of Escherichia coli as Bioindicator
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Abstract<p>The research aim was to observe the distribution pattern of <italic>Escherichia coli</italic> as groundwater pollution indicator in the most populous area, Matraman Sub-District Area in Jakarta, Indonesia (106°49’35” EL and 06°10’37” SL) consists of six (6) Urban Villages. The existence of <italic>Escherichia coli</italic> was measured with Most Probable Number (MPN) method as mentioned in Indonesian Standard Number 01-2332.1-2006. This research was also measure pollution parameter of Dissolved Oxygen (DO) and pH, and topography analyses used as well to determine groundwater flow direction. Groundwater sampling was conducted in several housings that have </p> ... Show More
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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Spectroscopic Study for Determination of Amoxicillin Using Cobalt(II) as Complexing Metal
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         This study includes analytical methods for the determination of the drug amoxicillin trihydrate (Amox.) in some pharmaceutical preparations using Cobalt ion (Co(II)) as complexing metal. The best conditions for complexation were: the reaction time was 20 minutes, pH=1.5 and the best temperature of reaction was 70 ËšC. Benzyl alcohol was the best solvent for extraction the complex.

Keywords: Amoxicillin, Cobalt(II), Complex, Molar ratio.

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Crossref
Publication Date
Fri May 12 2023
Journal Name
European Journal Of Dentistry
Salivary IL-17 and IL-10 as Potential Diagnostic Biomarkers of Different Stages of Periodontitis in Smoker and Nonsmoker Patients
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Abstract<p> Objectives The gold standard in the field of periodontal research currently is to find a valid biomarker that can reliably be used for diagnosing periodontal diseases. Given the limitations of the current diagnostic tools that stall to predict susceptible individuals and determine whether active tissue destruction is occurring, there is an increased urge to develop alternative diagnostic techniques that would compensate for the problems inherited in these available methods, such as measuring levels of biomarkers present in oral fluids such as saliva; so the aim of this study was to determine the diagnostic potential of interleukin-17 (IL-17) and IL-10 to differentiate periodontal health </p> ... Show More
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