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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 Jun 30 2020
Journal Name
Journal Of Economics And Administrative Sciences
Compare Prediction by Autoregressive Integrated Moving Average Model from first order with Exponential Weighted Moving Average
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The prediction process of time series for some time-related phenomena, in particular, the autoregressive integrated moving average(ARIMA) models is one of the important topics in the theory of time series analysis in the applied statistics. Perhaps its importance lies in the basic stages in analyzing of the structure or modeling and the conditions that must be provided in the stochastic process. This paper deals with two methods of predicting the first was a special case of autoregressive integrated moving average which is ARIMA (0,1,1) if the value of the parameter equal to zero, then it is called Random Walk model, the second was the exponential weighted moving average (EWMA). It was implemented in the data of the monthly traff

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Publication Date
Wed Feb 22 2023
Journal Name
Iraqi Journal Of Science
Revealed of A novel Allele in Wasit – Iraqi Population
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The developments in forensic DNA technology have led us to perform this study in Iraqi population as reference database of autosomal Short Tandem Repeat (aSTR) DNA markers . A total of 120 unrelated individuals from Wasit province were analyzed at 15 STR DNA markers. Allele frequencies of DNA typing loci included in the AmpFlSTR1 IdentifilerTM PCR Amplification Kit panel from Applied Biosystems (D3S1358, vWA, FGA, D8S1179, D21S11, D18S51, D5S818, D13S317, D7S820, TH01, TPOX, CSF1PO, D19S433, D2S1338, D16S539) and several forensic efficiency statistical parameters were estimated from all the sample. the combined Matching Probability (CMP) using the 15 STR genetic loci in Iraqi population was estimated at 1 in 2.08286E-18 and the Combined

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Publication Date
Thu Mar 30 2017
Journal Name
Journal Of Biotechnology Research Center
Study the Effects of Methotrexate with and without Vitamin A on Some Biochemical and Histological Parameters in Male Rabbits
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The present study aims to evaluate the effects of methotrexate (MTX) with and without vitamin A (Vit. A) on some biochemical parameters and histological structure in male rabbits liver. Twenty male rabbits weighing 1250-1480 gm were divided into four equal number groups. The first group was given 2 ml distilled water as control group. The second group was given MTX (20 mg/kg), the third group was given Vit. A (5000 IU), while the fourth group was given MTX (20 mg/kg) +Vit. A (5000 IU) in alternative days. Following four weeks of treatment, lipid profile total cholesterol (TC), triglycerides (TG), high-density lipoprotein (HDL), [low-density lipoprotein (LDL) and very low-density lipoprotein (VLDL)]; in addition to thyroid hormones tr

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Publication Date
Tue Jun 01 2021
Journal Name
Annals Of The Romanian Society For Cell Biology
Comparative Study of Serum Angiopoietin like Protein-8 and Hyaluronic Acid in Iraqi Hemodialysis Patients with and without T2DM
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The current work was designed to investigate serum angiopoietin like protein-8 and hyaluronic acid among Iraqi hemodialysis patients with and without type 2 diabetes mellitus, and to find relationship between them, as well as if these patients are at risk of kidney fibrosis. Subjects & Methods: in this study, serum samples were obtained from (60) Iraqis patients with end stage renal diseases (ESRD)on hemodialysis (HD) (30 patients with T2DM (G2) and 30 patients withoutT2DM (G3)) in addition to (30) healthy individuals as a control group (G1), their ages ranged from (35-65) years. The patients attended the Al-Yarmouk Teaching Hospital, Baghdad. Results: the results in this study showed a highly a significant elevation inserum angiopoietin li

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Publication Date
Fri Jun 30 2023
Journal Name
Iraqi Journal Of Science
Assessing the Potentiality of Using CXCL9 as A Predictive Biomarker for Acute and Chronic Toxoplasmosis, and Study the Correlation Between CXCL9, Toxoplasmosis and Thyroid Disorder in These Cases
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     Background:  Chemokine (C-X-C motif) ligand (CXCL9) has an important role recruiting the T-lymphocytes and immune response after infection by inducing T-cells accumulation around the areas associated with infections. However, this role is poorly known in relation with Toxoplasma gondii infection and also in association with thyroid hormones, which the present study is focused on. Methods: Eighty-seven women were included in this study for the period between September 2021 and February 2022. Blood samples of uninfected healthy pregnant, in addition to aborted and pregnant women infected with toxoplasmosis, were collected. Sera were then obtained and stored at -10°C. Toxo-latex agglutination test was done, followed by detec

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Publication Date
Wed Mar 25 2015
Journal Name
Comptes Rendus Chimie
A novel method for the synthesis of biodiesel from soybean oil and urea
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The increasing demand for energy has encouraged the development of renewable resources and environmentally benign fuel such as biodiesel. In this study, ethyl fatty esters (EFEs), a major component of biodiesel fuel, were synthesized from soybean oil using sodium ethoxide as a catalyst. By-products were glycerol and difatty acyl urea (DFAU), which has biological characteristics, as antibiotics and antifungal medications. Both EFEs and DFAU have been characterized using Fourier transform infrared (FTIR) spectroscopy, and 1H nuclear magnetic resonance (NMR) technique. The optimum conditions were studied as a function of reaction time, reactant molar ratios, catalyst percentage and the effect of organic solvents. The conversion ratio of soybea

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Publication Date
Mon Oct 16 2006
Journal Name
No Journal
Novel Metal Complexes of Tetradentate Ligands Type N2S2 Synthesis and Physico-Chemical Characterisation
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This study is included the preparation of two tetradentate amide-thiol proligands of the general structure [H2Ln], [where; (n = (1–2)]. The ligands [H2L1] and [H2L2] have been prepared from the reaction of the cyclic thioester 2-oxo-1, 4-dithiacyclohexane (compound 1) and 3-chloro-2-oxo-1, 4 dithiacyclohexane (compound 2) with 2-aminomethanepyridine in (1:1) ratio respetively. The reaction was carried out in chloroform at room temperature and under N2 atmosphere. Structural formula of these two ligands have been reported.

Publication Date
Sun Feb 22 2026
Journal Name
Pakistan Journal Of Pharmaceutical Sciences
Optimization And Development Of Ondansetron HCl Nanocrystals By Using D-Optimal Design Expert® And In-Vitro Characterization
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Background: Over the last few years, nanocrystal technology has expanded to improve the bioavailability of poorly water-soluble drugs, which is challenging. Nanocrystals (NCs) exhibit many properties, such as enhancing drug solubility, dissolution, oral absorption, and high drug loading. Ondansetron hydrochloride (ONH) is an antiemetic drug that antagonizes a serotonin 5-HT3 receptor in the peripheral and central nervous system and is widely prescribed for the management of chemotherapy and radiotherapy-induced vomiting and nausea, as well as for postoperative nausea. ONH exhibits approximately 60% bioavailability due to its poor solubility and first-pass metabolism in the liver. Its solubility is pH-dependent, its precipitates abov

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Publication Date
Sat Dec 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Relationship and impact of the Analysis and evaluation jobs with employees performance : Survey study
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        The aim the research that definition on the impact a lot of Analysis and evaluation jobs impact in support the employees performance the property that are Analysis and evaluation jobs is one of the jobs however of the human resource management on organization and the impact footpace big on the chractericties and performance of the people and the impact that success of the organization , And here problem stool of the research in the omission the role for the Analysis and evaluation jobs impact in support the employees performance from the upward management in the organization , Polls were adopted as tools for obtaining data and the Depart

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Publication Date
Tue Sep 11 2018
Journal Name
Iraqi Journal Of Physics
Preparation and study the structure of pure and impure barium titanate with Mg2+ ion
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Pure and doped barium titanate with Mg2+ ion at two molar ratios x= (5%, 10%) mol. has been synthesized by solid state reaction technique. The powders sintered at two temperatures (1000 °C and 1400 °C). An XRD technique was used in order to study the crystal structure of pure and doped barium titanate, which confirmed the formation of the tetragonal phase of BaTiO3, and then calculate the lattice parameters of pure and doped barium titanate, the addition of magnesium ion Mg2+ can lead to decreases lattice parameters.

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