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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 Sep 02 2025
Journal Name
Chemistry & Biodiversity
Synthesis, In Silico, and Biological Evaluation of Non‐Hydroxamate Benzoic Acid–Based Derivatives as Potential Histone Deacetylase Inhibitors (HDACi)
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ABSTRACT<p>Unregulated epigenetic modifications, including histone acetylation/deacetylation mediated by histone acetyltransferases (HATs) and histone deacetylases (HDACs), contribute to cancer progression. HDACs, often overexpressed in cancer, downregulate tumor suppressor genes, making them crucial targets for treatment. This work aimed to develop non‐hydroxamate benzoic acid–based HDAC inhibitors (HDACi) with comparable effect to the currently four FDA‐approved HDACi, which are known for their poor solubility, poor distribution, and significant side effects. All compounds were structurally verified using FTIR, <sup>1</sup>HNMR, <sup>13</sup>CNMR, and mass spectrometry. In silico ana</p> ... Show More
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Publication Date
Tue Jan 01 2013
Journal Name
Innovative Systems Design And Engineering
Water And Alcohol Extraction Of Thyme Plant (Thymus Vulgaris) And Activity Study Against Bacteria, Tumors And Used As Anti-Oxidant In Margarine Manufacture
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Isolation had been done for active substances from Thyme plant (Thymus Vulgaris) such as volatile oils, Saponins and Tannins. The percentage in form was (21.1%),(59.2%),( 9.7%) respectively. Also a study of anti-bacterial activity of extracts from Thyme using two types of pathogenic bacteria Escherichia Coli and aurous Staphylococcus showed the ability of inhibition for all different extracts by vary inhibition diameters for different active substances, concentrations and bacteria. One type of cancer cellular line used to study the effect of Thyme extracts on the growth of cells in the laboratory and thus know the specifications of extracts as anti-tumor, (L20B) cell line have been used which is mice Transformed cell Line. The possibility o

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Publication Date
Fri Dec 01 2017
Journal Name
Iraqi Postgraduate Medical Journal
The polycystic ovary syndrome as a cause of increase in inflammatory markers and metabolic risks
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BACKGROUND: Polycystic ovary syndrome(PCOS) is one of the most common endocrine disorder affecting women in reproductive age. No single etiologic factor fully accounts for the spectrum of abnormalities in the polycystic ovary syndrome. Different changes in hormonal, metabolism and the inflammatory markers as squealy of PCOS with adverse effect on the women life. OBJECTIVE: To study the relationship between polycystic ovary syndrome and levels of C-reactive protein, human interleukin and hormonal and metabolic alteration in women with PCOS PATIENTS AND METHODS: Thirty women with Polycystic Ovary syndrome (PCOS) and other thirty women without PCOS were included. Venous blood samples were taken in early follicular phase of menstrual cycle [day

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Publication Date
Thu Mar 14 2019
Journal Name
Al-khwarizmi Engineering Journal
Sculptured Surface Design and Implementation by Lofting Design Method Using Cross-sectional B-Spline Curves
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This research presents a particular designing strategy for a free form of surfaces, constructed by the lofting design method. The regarded surfaces were created by sliding a B-spline curves (profile curves), in addition to describing an automatic procedure for selective identification of sampling points in reverse engineering applications using Coordinate Measurement Machine. Two models have been implemented from (Ureol material) to represent the different cases of B-spline types to clarify its scope of application. The interior data of the desired surfaces was designed by MATLAB software, which then were transformed to UG-NX9 software for connecting the sections that were designed in MATLAB program and obtaining G-code programs for the

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Publication Date
Sun Feb 03 2019
Journal Name
Iraqi Journal Of Physics
Assessment of radiological risk in the area around surface disposal at Al -Tuwaitha site
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The gamma dose rates and specific activity of 137Cs, 60Co and 40K in
samples of soil taken from places near the landfill radiation at Al-
Tuwaitha site were measured using a portable NaI(Tl) detector. The
results of gamma dose rates in samples were ranged from 52.6
nGy.h-1 to 131nGy.h-1. Then the specific activity of 137Cs, 60Co and
40K in soil were determined using high pure germanium (HPGe)
detector. The specific activities were varied from 1.9 to 115500 Bq.
kg-1 for 137Cs, from 6.37 to 616.5 Bq. kg-1 for 60Co, and from 3 to
839.5 Bq. kg-1 for 40K. The corresponding health risk for the annual
effective dose equivalent varied from 1.85×10-14 to 15.7mSv/y. The
results were compared with various internationa

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Publication Date
Mon Jan 01 2018
Journal Name
Matec Web Of Conferences
Investigation of surface area of lakes and marshes from satellite images by using remote sensing and geographic information system integration in Iraq
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Water level and distribution is very essential in almost all life aspects. Natural and artificial lakes represent a large percentage of these water bodies in Iraq. In this research the changes in water levels are observed by calculating the areas of five different lakes in five different regions and two different marshes in two different regions of the country, in a period of 12 years (2001 - 2012), archived remotely sensed images were used to determine surface areas around lakes and marshes in Iraq for the chosen years . Level of the lakes corresponding to satellite determined surface areas were retrieved from remotely sensed data .These data were collected to give explanations on lake level and surface area fluctuations. It is imp

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Publication Date
Tue Nov 01 2011
Journal Name
Journal Of The Saudi Society Of Dermatology & Dermatologic Surgery
Treatment of pityriasis versicolor using 1% diclofenac gel and clotrimazole cream (comparative therapeutic study)
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KE Sharquie, HM Al-Hamamy, AA Noaimi, IA Al-Shawi, Journal of the Saudi Society of Dermatology & Dermatologic Surgery, 2011 - Cited by 9

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Publication Date
Tue Aug 01 2023
Journal Name
Journal Of Engineering
Comparative Analysis of H2 and H∞ Robust Control Design Approaches for Dynamic Control Systems
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This paper discusses using H2 and H∞ robust control approaches for designing control systems. These approaches are applied to elementary control system designs, and their respective implementation and pros and cons are introduced. The H∞ control synthesis mainly enforces closed-loop stability, covering some physical constraints and limitations. While noise rejection and disturbance attenuation are more naturally expressed in performance optimization, which can represent the H2 control synthesis problem. The paper also applies these two methodologies to multi-plant systems to study the stability and performance of the designed controllers. Simulation results show that the H2 controller tracks a desirable cl

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Publication Date
Thu Nov 29 2018
Journal Name
Al-khwarizmi Engineering Journal
Surface Roughness Prediction for Steel 304 In Edm Using Response Graph Modeling
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Electrical Discharge Machining (EDM) is a non-traditional cutting technique for metals removing which is relied upon the basic fact that negligible tool force is produced during the machining process. Also, electrical discharge machining is used in manufacturing very hard materials that are electrically conductive. Regarding the electrical discharge machining procedure, the most significant factor of the cutting parameter is the surface roughness (Ra). Conventional try and error method is time consuming as well as high cost. The purpose of the present research is to develop a mathematical model using response graph modeling (RGM). The impact of various parameters such as (current, pulsation on time and pulsation off time) are studied on

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Publication Date
Thu Nov 13 2025
Journal Name
Iraqi Journal Of Agricultural Sciences
IRRIGATION METHODS AND ANTI-TRANSPIRATION AS RELATED TO WHEAT AND WATER PRODUCTIVITY
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