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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
Thu Aug 11 2022
Journal Name
Chemical Papers
Surface tensiometry study of the interfacial phenomena in the mixed surfactant solutions of sodium di-2-ethylhexylsulfosuccinate (AOT) and hexadecyl benzylammonium chloride (HDBAC)
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Publication Date
Wed Oct 07 2020
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Association Between Carbamazepine Toxicity, Liver Bile Duct Injury, Granuloma and Inflammatory Cells Infiltration in Female Mice
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The liver is an important organ in the body that can be affected by many drugs and toxins. The hepatotoxins can cause oxidant stress that lead to activation of inflammatory cells and cause liver damage. Drug induced bile duct injuries are related to drug toxicity, multiple drugs have been known to cause the development of liver granulomas. Carbamazepine (CBZ) among other antiepileptic drugs is believed to cause hepatic injury. In this study we investigated the effect of (CBZ) 20mg/kg/day on female mice liver after 14 and 30 days of treatment. The histological findings showed that (CBZ) can cause histological alterations in the liver components such as bile duct proliferation, biliary hypertrophy, ductopenia, inflammatory cells infiltration

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Publication Date
Sat Sep 30 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Desulphurization of Simulated Oil Using SAPO-11 with CNT's as Adsorbent: A Kinetic Study
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In this study, sulfur was removed from imitation oil using oxidative desulfurization process. Silicoaluminophosphate (SAPO-11) was prepared using the hydrothermal method with a concentration of carbon nanotubes (CNT) of 0% and 7.5% at 190 °C crystallization temperature. The final molar composition of the as-prepared SAPO-11 was Al2O3: 0.93P2O5: 0.414SiO2. 4% MO/SAPO-11 was prepared using impregnation methods. The produced SAPO-11 was described using X-ray diffraction (XRD) and Brunauer-Emmet-Teller (N2 adsorption–desorption isotherms). It was found that the addition of CNT increased the crystallinity of SAPO-11. The results showed that the surface area of SAPO-11 cont

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Publication Date
Sat Sep 02 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Desulphurization of Simulated Oil Using SAPO-11 with CNT's as Adsorbent: A Kinetic Study
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In this study, sulfur was removed from imitation oil using oxidative desulfurization process. Silicoaluminophosphate (SAPO-11) was prepared using the hydrothermal method with a concentration of carbon nanotubes (CNT) of 0% and 7.5% at 190 °C crystallization temperature. The final molar composition of the as-prepared SAPO-11 was Al2O3: 0.93P2O5: 0.414SiO2. 4% MO/SAPO-11 was prepared using impregnation methods. The produced SAPO-11 was described using X-ray diffraction (XRD) and Brunauer-Emmet-Teller (N2 adsorption–desorption isotherms). It was found that the addition of CNT increased the crystallinity of SAPO-11. The results showed that the surface area of SAPO-11 containing 7.5% CNT was 179.54 m2/g, and the pore volume was 0.31

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Publication Date
Wed Jan 01 2025
Journal Name
International Journal Of Advancement In Life Sciences Research
Efficiency of Eco-Friendly Surface in Removing Organic and Inorganic Pollutants from Wastewater
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Introduction: The current study investigated the use of acid-treated rice husks to remove heavy metals and organic pollutants from water containing heavy metals (R2C and Cd2) and organic pollutants (phenol and atrazine). Methods: The adsorption effect of acid-treated rice husks was compared with other adsorbents such as activated carbon, chitosan, and bentonite clay. Result: both acid-treated rice husks and activated carbon were highly efficient materials, and thus, rice husks were established as a cost-effective alternative. It was revealed that acid treatment of rice husks enhanced adsorption capacity by half, and lead removal was nearly doubled. The most effective pH value for optimizing organic pollutants and heavy metals while

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Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
A Kinetic Study on Microwave- assisted Extraction of Bioactive Compounds from Rosmarinus Officinalis L
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Due to the importance of the extraction process in many engineering and medical industries, in addition to great interest in medicinal plants, in this research, microwave-assisted extraction has been applied to extract some active compounds from Rosmarinus officinalis leaves.  The optimal extraction conditions were then determined by calculating the ratio and extraction efficiency. The process has also been described through kinetic study by applying five  kinetic models, the Hyperbolic diffusion model,  Power low model, the First order reaction  model, Elovich's model, and Fick's second law diffusion model and determining their compatibility with the studies operation, and determining the kinetic constants for each model. The result

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Publication Date
Tue Dec 26 2017
Journal Name
Al-khwarizmi Engineering Journal
Experimental Modeling and Optimization of Fatigue Life and Hardness of Carbon Steel CK35 under Dynamic Buckling
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Abstract

 

The aim of this paper is to model and optimize the fatigue life and hardness of medium carbon steel CK35 subjected to dynamic buckling. Different ranges of shot peening time (STP) and critical points of slenderness ratio which is between the long and intermediate columns, as input factors, were used to obtain their influences on the fatigue life and hardness, as main responses. Experimental measurements of shot peening time and buckling were taken and analyzed using (DESIGN EXPERT 8) experimental design software which was used for modeling and optimization purposes. Mathematical models of responses were obtained and analyzed by ANOVA variance to verify the adequacy of the models. The resul

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Publication Date
Sat Dec 31 2016
Journal Name
Al-kindy College Medical Journal
Correlation of CD44v6 and type IV collagen immunohistochemical expression in borderline and malignant surface epithelial tumors
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Background: the difference in expression of type IV collagen in borderline tumors and ovarian carcinomas has been studied, but the association with adhesion molecules like CD44 have not gain enough interest. Objectives: The purpose of this study is to assess the expression of CD44v6 and type IV collagen status in borderline tumors and invasive ovarian carcinomas and the correlation between them to define the role of these molecules in tumor invasion and metastasis. Type of the study: A cross sectional study Methods: The study included a total of (101) formalin-fixed paraffin-embedded ovarian tissue blocks; of which (19) cases were borderline tumors and (82) cases were overt ovarian carcinomas. Sections from each block were immunohistoche

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Publication Date
Tue May 15 2018
Journal Name
Veterinary World
The crucial roles of inflammatory mediators in inflammation: A review
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The inflammatory response is a crucial aspect of the tissues’ responses to deleterious inflammogens. This complex response involves leukocytes cells such as macrophages, neutrophils, and lymphocytes, also known as inflammatory cells. In response to the inflammatory process, these cells release specialized substances which include vasoactive amines and peptides, eicosanoids, proinflammatory cytokines, and acute-phase proteins, which mediate the inflammatory process by preventing further tissue damage and ultimately resulting in healing and restoration of tissue function. This review discusses the role of the inflammatory cells as well as their by-products in the mediation of inflammatory process. A brief insight into the role of natural an

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Publication Date
Thu Jun 01 2023
Journal Name
Baghdad Science Journal
Design and study the effect of inner bore diameter on the magnetic and optical properties of the unipolar lens
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    Many designs have been suggested for unipolar magnetic lenses based on changing the width of the inner bore and fixing the other geometrical parameters of the lens to improve the performance of unipolar magnetic lenses. The investigation of a study of each design included the calculation of its axial magnetic field the magnetization of the lens in addition to the magnetic flux density using the Finite Element Method (FEM) the Magnetic Electron Lenses Operation (MELOP) program version 1 at three different values of current density (6,4,2 A/mm2). As a result, the clearest values and behaviors were obtained at current density (2 A/mm2). it was found that the best magnetizing properties, the high

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