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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
Sun Jun 02 2019
Journal Name
Baghdad Science Journal
Comparative Histological Study of the Stomach in Two Species of Iraqi Vertebrates (Magpie Pica pica L. and Small Asian Mongoose Herpestes javanicus E.)
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          A histological study showed the wall of the stomach in Pica pica and Herpestes javanicus consists of four layers: mucosa, submucosa, muscularis externa and serosa. Also, the present study showed many  differences in the histological structures of the stomach for each in both types. The stomach of P. pica consists of two portions: the proventiculus and gizzard, while the stomach of H. javanicus consists of three portions: cardiac, fundic and pyloric regions. The mucosa layer formed short gastric folds, named plicae. In the proventiculus of P. pica, sulcus is found between each two plicae, but the folds called gastric p

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Publication Date
Sat Jun 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Requirements of stress tests model and the possibility to apply in Iraqi banks exploratory study of the views of a sample of staff in the central Bank of Iraq .
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Abstract

This research attempt to explain the essential aspects of one important model in management of Bank risks , that is (stress testing) , which increase the concentrate on it resulting the negative affects of Global financial crisis that it accuar in 2008 to study the application possibilities in iraqian banks to enhancing the safety and financial soundness Becuase the classical tools  in Risk management don’t give clear image on Banks ability  in facing risks, hence the Basel committee on Banking supervision focusing in agreement of Basel 2,3 on stress testing when it doing the internal capital adequacy assessment process (ICAAP) .

To achieving the reseach obje

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Publication Date
Sat Mar 30 2024
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Caffeine Extraction from Spent Coffee Grounds by Solid-liquid and Ultrasound-assisted Extraction: Kinetic and Thermodynamic Study
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Coffee is the most essential drink today, aside from water, the high consumption of coffee and the byproducts of its soluble industries such as spent coffee grounds can have a negative effect on the environment as a source of toxic organic compounds. Therefore, caffeine removal from the spent coffee ground can be applied as a method to limit the effect of its production on the environment. The aim of this study is to determine the kinetics and thermodynamics parameters and develop models for both processes based on the process parameters by using traditional solid-liquid extraction and Ultrasound-assisted extraction methods. The processes were performed at a temperature range of 25 to 55 °C for traditional and ultrasound baths, and

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Publication Date
Sat Feb 01 2020
Journal Name
Structures
Experimental and numerical study on wrapping concrete cylinders post heating and cooling under preload using CFRP fabrics
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This paper reports test results and describes a numerical investigation of the effectiveness of using carbon fibre reinforced polymer (CFRP) fabrics for strengthening concrete cylinders that have been undamaged and damaged due to heating under preload. The purpose of this research was to investigate whether there is any difference in the performance of CFRP-wrapped cylinders if the wrapping is done under preload, and those for which neither heating, cooling nor wrapping was done under preload. The cylinders were exposed to 30% of maximum load at ambient temperature during heating and cooling before being wrapped under preload. Of 18 Ø 100 × 200 mm identical cylinders, 6 were left as control samples without heating, 12 were exposed t

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Publication Date
Sun Jun 07 2015
Journal Name
Baghdad Science Journal
Preparation, spectral characterization, structural study, and evaluation of antibacterial activity of Schiff base complexes for VOII, CrIII, MnII, ZnII,CdII and CeIII
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A new series of metal ions complexes of VO(II), Cr(III), Mn(II), Zn(II), Cd(II) and Ce(III) have been synthesized from the Schiff bases (4-chlorobenzylidene)-urea amine (L1) and (4-bromobenzylidene)-urea amine (L2). Structural features were obtained from their elemental microanalyses, magnetic susceptibility, molar conductance, FT-IR, UV–Vis, LC-Mass and 1HNMR spectral studies. The UV–Vis, magnetic susceptibility and molar conductance data of the complexes suggest a tetrahedral geometry around the central metal ion except, VOII complexes that has square pyramidal geometry, but CrIII and CeIII octahedral geometry. The biological activity for the ligand (L1) and its Vanadium and Cadmium complexes were studied. Structural geometries of com

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Publication Date
Sat Jan 01 2022
Journal Name
Materials Today: Proceedings
Comparative study between the individual, dual and triple addition of (SF), (TGP) and (PVA) for improving Local Plaster of Paris (LPOP) properties
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Publication Date
Wed Jan 01 2025
Journal Name
Lecture Notes In Networks And Systems
The Impact of AI-Based Pronunciation and Dialogue Apps on English Language Acquisition: A Comparative Phonetic Study of ELSA Speak and Mondly
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Publication Date
Tue Dec 30 2025
Journal Name
International Journal Of Environmental Analytical Chemistry
Comparative study of extraction and spectrophotometric determination of salbutamol sulphate by Fe3O4/SiO2/CPC and Fe3O4/Al2O3/CPC adsorbents: analytical greenness profile
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ABSTRACT This study developed two adsorbents for extracting salbutamol sulphate (SAS) from water and urine samples after derivatisation with 2-aminobenzothiazole as a colour reagent. These adsorbents include cetylpyridinium chloride surfactant (CPC) modified silica and alumina-coated magnetite nanoparticles (Fe3O4/SiO2/CPC and Fe3O4/Al2O3/CPC). The derivatisation of SAS with the colour reagent resulted in an orange azo dye with maximum adsorption wavelengths of 443.0 nm. UV–Vis spectroscopy was used to identify the target analyte following the magnetic solid-phase extraction (MSPE) method. Under optimal conditions, the concentration ranges of 0.03–5.00 µg/mL and 0.05–6.00 µg/mL with good linearity (˃ 0.99), the detection limi

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Publication Date
Mon Jul 01 2019
Journal Name
Journal Of Physics: Conference Series
Synthesis and Characterization of new Manganese(II), Cobalt(II), Cadmium(II) and Mercury(II) Complexes with ligand [N-(3-acetylphenylcarbamothioyl)-2-chloroacetamide] and their Antibacterial Studies
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Abstract<p>Addition chloro acetyl isothiocyanate (C<sub>3</sub>H<sub>2</sub>ClNOS) with 3-Aminoaceto phenone (C<sub>8</sub>H<sub>9</sub>NO) to prepare a fresh Ligand [N-(3-acetyl phenyl carbamothioyl)-2-chloroacetamide](L). The ligand (L) behaves as bidentate coordinating through O and S donor with metal ions, the general formula of all complexes [M(L)<sub>2</sub>(Cl)<sub>2</sub>](M<sup>+2</sup> = Manganese(II), Cobalt(II), Cadmium(II) and Mercury(II)). Compounds were investigation by Proton-1, Carbon -13 NMR spectra (ligand (L) only), Element Microanalysis for C, N, H, O, S, Fourier-transform infrared, UV visible, Conductance</p> ... Show More
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Publication Date
Sun Mar 01 2009
Journal Name
Baghdad Science Journal
Synthesis and Characterization of Tripodal Tetradentate Ligand Type NS3 and its Complexes with Re(V), Ni(II), Cu(II), Zn(II), Cd(II), and Hg(II)
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This work represents the preparation of the starting material, 3-chloro-2-oxo-1,4-dithiacyclohexane (S) using a new method. This material was reacted with, 4-phenylthiosemicarbazide to give (H3NS3) as a tetradentate ligand H3L. New complex of rhenium (V) with this ligand of the formula [ReO(L)] was prepared. New complexes of the general formula [M(HL)] of this ligand when reacted with some metal ions where: M = Ni(II), Cu(II), Cd(II), Zn(II), Hg(II) have been reported. The ligand and the complexes were characterized by infrared, ultraviolet–visible, mass, 1H nuclear magnetic resonance and atomic absorption spectroscopic techniques and by (HPLC), elemental analysis, and electrical conductivity. The proposed structure for H3L with Re (V) i

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