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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
Sat Apr 29 2023
Journal Name
Research Journal Of Pharmacy And Technology
Assessment of Serum Neopterin Levels in patients hospitalized with severe COVID-19
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Background: COVID-19 has caused a considerable number of hospital admissions in China since December 2019. Many COVID-19 patients experience signs of acute respiratory distress syndrome, and some are even in danger of dying. Objective: to measure the serum levels of D-dimer, Neutrophil-Lymphocyte count ratio (NLR), and neopterin in patients hospitalized with severe COVID-19 in Baghdad, Iraq. And to determine the cut-off values (critical values) of these markers for the distinction between the severe patients diagnosed with COVID‐19 and the controls. Materials and methods: In this case-control study, we collect blood from 89 subjects, 45 were severe patients hospitalized in many Baghdad medical centers who were diagnosed with COVID

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Publication Date
Mon Jul 01 2024
Journal Name
Cytokine
Immune response to colonization of Candida albicans in mice treated with Cefoperazone
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Publication Date
Thu Sep 15 2022
Journal Name
Bionatura
Assessment of lipid profile with HbA1c in type 2 diabetic Iraqi patients
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Insulin-induced hyperglycemia is the hallmark of diabetes mellitus (DM), including various metabolic disorders. Diabetic people are more likely to develop dyslipidemia, hypertension, and obesity. Type 2 diabetes ‎(T2DM), the most common illness, is generally asymptomatic in its early stages and can go misdiagnosed for years. Diabetes screening may be beneficial in some cases since early identification and treatment can lessen the burden of diabetes and its consequences.‎ This study aimed to find the relationship between Glycated hemoglobin (HbA1c) ‎and lipid profile components in T2DM‎ patients. This descriptive-analytical and cross-sectional study was performed on the control group and T2DM patients in ‎Medical City in Ba

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Publication Date
Thu Sep 15 2022
Journal Name
Bionatura
Assessment of lipid profile with HbA1c in type 2 diabetic Iraqi patients
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Insulin-induced hyperglycemia is the hallmark of diabetes mellitus (DM), including various metabolic disorders. Diabetic people are more likely to develop dyslipidemia, hypertension, and obesity. Type 2 diabetes ‎(T2DM), the most common illness, is generally asymptomatic in its early stages and can go misdiagnosed for years. Diabetes screening may be beneficial in some cases since early identification and treatment can lessen the burden of diabetes and its consequences.‎ This study aimed to find the relationship between Glycated hemoglobin (HbA1c) ‎and lipid profile components in T2DM‎ patients. This descriptive-analytical and cross-sectional study was performed on the control group and T2DM patients in ‎Medical City in Baghdad be

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Publication Date
Wed May 01 2024
Journal Name
научный форум
jargon and slang: similarities and differences and their role in the Russian language
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Publication Date
Sat Apr 02 2022
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Impact of Contractual Budget In Support Of Sustainable Development Applied Research In The Ministry Of Housing And Construction And Public Municipalities
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The research starts from studying the contractual budget, which is one of the modern trends in preparing public budgets, both operational and capital, in addition to meeting the requirements of the global trend to achieve sustainable growth in all fields, whether financial or non-financial, and tools for the contractual budget have been identified (participation contracts, planning Implementation, monitoring) and studying its impact in supporting sustainable development through its dimensions (economic, social, and environmental). The method of the questionnaire was adopted as a main tool in collecting information on research variables and distributing it to a sample of (70) individuals who dictate positions of professional respo

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Publication Date
Wed Jan 01 2020
Journal Name
Plant Archives
Morpho-physiological study on the effect of lead stress and selenium foliar application on growth of dill plant anethum graveolens l
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The experiment was carried out in the green house of botanical garden belong to Department of Biology/College of Education for Pure Science Ibn AL-Haitham, University of Baghdad for growing season 2017-2018 to evaluate effect of lead stress with concentrations (0, 50, 100, 150) mg.L -1 and Selenium concentrations (0, 15, 30) mg.L-1 on growth of dill plant using pots. The experiment was designed according to completely randomized design (CRD) with three replications. Result indicated that dill plants subjected to lead stress with height concentrations caused decrease in plant parameters (plant height, no. of branches. plant-1, root length, shoot dry weight, the content of nitrogen, phosphorus and potassium, protein concentration, no. of umbe

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Publication Date
Mon Sep 01 2025
Journal Name
The Peerian Journal
The Effect of Environmental Factors on Plant Growth: An Analytical Study of Environmental Variables and Their Physiological Response – A Review Article
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The essay discusses how different environmental factors affect plant growth by explaining how each factor affects the physiological processes within the plant. The essay begins by explaining the effect of temperature on plant growth, as high or low temperatures can significantly affect the rate of photosynthesis and lead to a reduction in water and nutrient absorption. It also discusses the light intensity impacting plants because the more appropriate the light intensity is, the more enhanced the plant's photosynthesis ability, and in the excess or insufficient light condition, the growth can be inhibited. Additionally, the article outlines the effect of water shortage on the plant because this leads to the closure of stomata to avoid water

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Publication Date
Mon Dec 05 2022
Journal Name
Baghdad Science Journal
Synthesis, Identification, Theoretical Study, and Effect of the New Heterocyclic System from Ciprofloxacin Derivatives on the Activity of Some Liver Enzymes
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The target of this study was to synthesize several new Ciprofloxacin drug analogs by providing a nucleophilic substitution procedure that provides new functionality at the carboxylic group location. The analogs were synthesized, designed, and characterized by 1HNMR, and FTIR. The synthetic path began from the reaction of ciprofloxacin drug with morpholine to give compound[B], ciprofloxacin derivative was linked with a variety of primary and secondary amines to give compounds[B1-B9]. The above-mentioned prepared compounds [B3 and B5] were applied to liver enzymes, and the increase in the activity of these enzymes was observed. In addition, a theoretical study was conducted to study the energies and properties of the prepared co

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Publication Date
Fri Jun 30 2017
Journal Name
Journal Of Madenat Al-elem University College
Study the toxic effect of the herbicide Gold topik (80EC) on survival and behavior of mosquito fish (Gambusia holbrooki Girard 1859)
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