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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
Tue Oct 18 2022
Journal Name
Journal Of Research In Medical And Dental Science
Assessment of Salivary Macrophage Inflammatory Protein-1 Alpha Level in Different Stages of Periodontitis
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Assessment of Salivary Macrophage Inflammatory Protein-1 Alpha Level in Different Stages of Periodontitis, Riyam Muthanna Muhammed*, Hadeel Mazin Akram

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Publication Date
Sat Apr 09 2022
Journal Name
Engineering, Technology & Applied Science Research
A Semi-Empirical Equation based on the Strut-and-Tie Model for the Shear Strength Prediction of Deep Beams with Multiple Large Web Openings
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The behavior and shear strength of full-scale (T-section) reinforced concrete deep beams, designed according to the strut-and-tie approach of ACI Code-19 specifications, with various large web openings were investigated in this paper. A total of 7 deep beam specimens with identical shear span-to-depth ratios have been tested under mid-span concentrated load applied monotonically until beam failure. The main variables studied were the effects of width and depth of the web openings on deep beam performance. Experimental data results were calibrated with the strut-and-tie approach, adopted by ACI 318-19 code for the design of deep beams. The provided strut-and-tie design model in ACI 318-19 code provision was assessed and found to be u

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Publication Date
Sun Oct 15 2023
Journal Name
Bionatura
Nesfatin-1 is a biomarker that plays a role in the inflammatory process of coronary artery diseases in Iraqi patients with non-alcoholic fatty liver disease.
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Amis: NAFLD is considered to be the most common cause of liver conditions worldwide. Also, it is a primary reason that leads to coronary artery diseases, limiting blood flow to the heart. Therefore, This study aimed to evaluate the serum level of Nesfatin-1 and its ability to indicate the prognosis of CAD in patients with NAFLD. Material & Methods: one-hundred eighty Individuals were enrolled in the study, including In both genders, blood was collected from each Individual and sent to the laboratory for biochemical tests. Findings: Data from the current study showed a significant increase in Nesfatin-1 in the CAD group and a significant decrease in Nesfatin-1 in the NAFLD group compared to the control group. In addition, there w

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Publication Date
Sun Jun 01 2025
Journal Name
Results In Materials
Adsorption, thermodynamic and corrosion study of enalapril malate pharmaceutical drug as corrosion inhibitor for carbon steel in saline solution
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Unused and expired pharmaceutical drugs are a novel type of organic corrosion inhibitor. They are less expensive, more effective, and less harmful than conventional organic corrosion inhibitors. This study investigated the effects of concentration, adsorption mechanism and thermodynamic parameters of enalapril malate (ENAP) as a corrosion inhibitor for carbon steel in a saline solution (3.5 % NaCl). The polarization method was used to determine the corrosion rate and inhibition efficiency. Field emission scanning electron microscopy (FE-SEM) and atomic force spectroscopy (AFM) were used to investigate the surface morphology and topography of carbon steel after immersion in both uninhibited and inhibited media for 24 h. Fourier transform inf

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Publication Date
Wed Jul 01 2020
Journal Name
Iop Conference Series: Materials Science And Engineering
Automation in architecture and its effect on the regeneration of traditional buildings: Al-Shawi House as a case study
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Abstract<p>The increased applications of technology in the field of architecture, especially digital technology and aspects of automation, have made a major impact on various aspects of local architecture, especially the traditional ones. As these technologies have succeeded in integrating many technological applications in many traditional and heritage buildings and taking them to more complex uses. And included in it characteristics that were not contained, therefore the research problem was concentrated in the absence of a holistic view of the role of the aspects of automation as a technological and design effect and its mutual effects on traditional buildings (especially the traditional Bagh</p> ... Show More
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Publication Date
Wed Dec 22 2021
Journal Name
Antibiotics
Classic vs. Novel Antibacterial Approaches for Eradicating Dental Biofilm as Adjunct to Periodontal Debridement: An Evidence-Based Overview
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Periodontitis is a multifactorial chronic inflammatory disease that affects tooth-supporting soft/hard tissues of the dentition. The dental plaque biofilm is considered as a primary etiological factor in susceptible patients; however, other factors contribute to progression, such as diabetes and smoking. Current management utilizes mechanical biofilm removal as the gold standard of treatment. Antibacterial agents might be indicated in certain conditions as an adjunct to this mechanical approach. However, in view of the growing concern about bacterial resistance, alternative approaches have been investigated. Currently, a range of antimicrobial agents and protocols have been used in clinical management, but these remain largely non-v

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Publication Date
Thu Jun 01 2017
Journal Name
Iosr Journal Of Computer Engineering
Lossy Image Compression Using Wavelet Transform, Polynomial Prediction And Block Truncation Coding
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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Synthesis and Characterization of New Heterocyclic Compounds from 2, 5- dimercapto -1, 3, 4-Thiadiazole and Their Resins
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In this research, a new 1, 3, 4-Thiadiazole derivatives have been synthesized by many heterocyclic reactions. Starting from (2, 5 – dimercapto -1, 3, 4-Thiadiazole) a variety of derivatives have been synthesis. Compound (1) was synthesized by the reaction of hydrazine hydrate with carbon disulphide in absolute ethanol. The compound (1) was reacted with 1, 2-dibromoethane in presence of alkali ethanol to give the compound (2). The compound (3) was formed from the reaction of compound (2) with hydrazine hydrate. Schiff base (4) was obtained by reacting of compound (3) with the compound (p-hydroxybenzaldehyde) in absolute ethanol. A variety of phenolic Schiff base (Methylolic, Etheric, and Epoxy) derivatives have been synthesized. Methylol

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Publication Date
Mon Jan 01 2024
Journal Name
Baghdad Science Journal
Surface Modification of the Improved Stainless Steel Alloy AISI-304 and the Use of Diffusion Coating and a Study of Its Efficiency in Resistivity Hot Corrosion in an Atmosphere of Sodium Chloride Vapor NaCL and Sodium SulfateNa_2 SO_4
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       This research aims to modify the components of stainless steel alloy by the method of surface engineering through the single diffusion coating technique in order to obtain new alloys with high efficiency in resisting harsh environmental conditions. Steam a mixture of sodium chloride ( ) and sodium sulfate ( ) at a temperature of 900 and then compare it with the base alloy. The results showed that the alloys produced in this way are very efficient. The results showed that the aluminum coating showed high efficiency in resisting oxidation and provided better protection for a longer time compared to the uncoated alloy due to the  oxide crust layer formed with high adhesion as well as the aluminum-rich phases, whether the phase

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Publication Date
Sun Jun 30 2019
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Carbonized Copolymers Nonwoven Nanofibers Composite: Surface Morphology and Fibers Orientation
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Carbonized nonwoven nanofibers composite were fabricated using the electrospinning method of a polymeric solution composite followed by heat treatment including stabilization and calcination steps. The spun polymeric solution was a binary polymer mixture/organic solvent. In this study, two types of polymers (Polymethylmethacrylate (PMMA) and Polyethylene glycol (PEG)) were used separately as a copolymer with the base polymer (Polyacrylonitrile (PAN)) to prepare a binary polymer mixture in a mixing ratio of 50:50. The prepared precursor solutions were used to prepare the precursor nanofibers composite (PAN: PMMA) and (PAN: PEG).  The fabricated precursors nonwoven fibers composite were stabilized and carbonized to produce carbon nonw

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