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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
Fri Jan 23 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Immunohistochemical expression of P53, as a marker of apoptosis in Hodgkin’s and Non Hodgkin’s lymphoma of the head and neck region
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Background: Malignant lymphomas represent about 5% of all malignancy of the head and neck region which can involve lymph nodes as well as soft tissue and bone of the maxillofacial region. Apoptosis is considered a vital component of various processes including normal cell turnover, proper development and functioning of the immune system. Inappropriate apoptosis is a factor in many human conditions including neurodegenerative diseases, ischemic damage, autoimmune disorders and many types of cancer. Expression of p53 Proteins in Hodgkin׳s and Non Hodgkin׳s lymphomas suggested that it can help in monitoring of patients and the markers may aid in controlling the progression of lymphoma and detect the degree of aggressiveness of the diseas

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Publication Date
Sun Mar 01 2020
Journal Name
Indian Journal Of Forensic Medicine & Toxicology
Determination of Some Volatile Organic Compounds in the water produced at Al-Ahdab oilfield in the Governorate of Wasit, Iraq using Headspace SPE-GC-FID
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The study was conducted over the period of Oct 2018 to Apr 2019 and is aimed for the detection and estimation of four hazardous Volatile Organic Compounds VOC (benzene, toluene, ethylbenzene, and xylene) so-called (BTEX) in samples collected from the produced water in the Al-Ahdab oil field in Iraq also to track their availability in the important natural water sources around the field. These compounds pose a risk to human health as well as environment. To avoid the laborious and tiresome conventional extraction methods, water samples were collected and concentrated using solid-phase extraction technique (SPE) which is a robust and cost-effective method of sample extraction with minimal exposure and handling of solvents and then to be analy

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Publication Date
Thu Aug 17 2017
Journal Name
Engineering And Technology Journal
Effect of Laser Surface Melting on Chromium Carbide of 304 Stainless Steels
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SKF Sami I. Jafar, Mohammad J. Kadhim, Engineering and Technology Journal, 2018 - Cited by 4

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Publication Date
Mon Dec 05 2022
Journal Name
F1000research
Enhancement of surface properties of polyetheretherketone implant material by fractional laser texturing
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Background: Polyetheretherketone (PEEK) is a promising implant material due to its superior biomechanical strength. However, due to its hydrophobic nature and lack of cellular adhesion properties, it has poor integration with bone tissue. Methods: A fractional CO2 laser was used with various parameters for surface texturing of PEEK substrate to enhance its surface properties. An optical microscope and field-emission scanning electron microscope (FESEM) were used to examine the surface morphology of untextured and laser-textured samples. Energy dispersive X-ray spectroscopy (EDX) was performed to determine the effect of the laser on the microstructure of PEEK. Surface microroughness, atomic force microscopy (AFM), and wettability were invest

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Publication Date
Mon Jun 15 2020
Journal Name
Journal Of Baghdad College Of Dentistry
Effect of plasma treatment on some surface properties of acrylic resin polymer
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Background: Polymer surfaces usually present problems in bonding and finishing due to their low hydrophilicity. The aim of this study is to investigate the effect of plasma treatment with the use of two types of gases (oxygen and argon) on surface roughness, and chemical surface properties of acrylic resin denture base polymer material. Materials and Methods: Three heat cured acrylic resin specimens of (2*8*30 mm) dimensions were prepared for each test carried out in this study. Two tests were conducted, surface roughness test and chemical surface analysis test. Results: Application of plasma treatment increased surface roughness for both oxygen and argon plasma treated acrylic resin specimen groups compared with control untreated group,

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Publication Date
Tue Sep 01 2020
Journal Name
Iraqi Journal Of Physics
Enhancment of the corrosion resistance of copper metal by laser surface treatment
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In this work, the copper metal was treated using Nd:YAG laser with energy 1Joul to enhance corrosion resistance and improve surface properties. The copper metal has many applications in industry as well as water, oil and gas pipes. The same conditions, (laser power density, scan speed, distance between paths, medium gas-air) were applied in the laser surface treatment, After laser treatment, the samples microstructures were investigated using optical microscope (OM) to examine micro structural changes due to laser irradiation. Specimen surfaces were investigated using atomic force microscopy (AFM), X-ray diffraction (XRD), macro hardness, and corrosion test before and after laser treatment to

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Publication Date
Sun Sep 07 2014
Journal Name
Baghdad Science Journal
Study ABO / Rh Systems with IL-18 & IL-33 in Iraqi Patients with Diabetes Mellitus Type II
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Type 2 diabetes mellitus (DM) is a group of metabolic disorder disease. The inflammatory markers act as a new risk factor for development of type 2 diabetes with a possible association with ABO/Rh blood groups. Human ABO genes are located on chromosome 9q34.1-q34.2. The aim of this study was to investigate the possible association between inflammatory markers, interleukin (IL) -18 and IL-33 in type 2DM and ABO blood groups. Sixty four patients with newly diagnosed type2 DM and control group consist of twenty healthy Iraqi individual. Laboratory test were include ABO blood groups using standard serological procedures and detection IL-18 and IL-33 in serum by ELISA kits. The Present data showed a significant increase i

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Publication Date
Sun Jun 05 2016
Journal Name
Baghdad Science Journal
Effect of the Aquatic Plant Hydrella vorticellata as a Fertilizer on Seed Germination and some Chemical and Cytogenetics Parameters in the cell of Hordeum vulgare and Vicia faba
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The present study is concerned with studying the effect of aquatic plant Hydrella vorticellata with the concentration of 10 and 20 gm/2 K gm soil on percentage and growth rate of germinating seeds of Hordeum vulgare and Vicia faba. More overs, the quantitative amount of NPK in both tested plants and Hydrella vorticellata, are estimated as an organic fertilizer. It has also been find the total number of root cells, the number of dividing cells, and stages of mitosis. The study reveales, that there are no significant differences between the concentration of hydrella used in germination percentage, growth rate, wet and dry weight. While there are differences in the plants containing NPK. The number of cells dividing stages and number of divid

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Publication Date
Fri Dec 07 2018
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Novel Combination for Self-Nanoemulsifying Drug Delivery System of Candesartan Cilexetil
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Solubility problem of many of effective pharmaceutical molecules are still one of the major obstacle in theformulation of such molecules. Candesartan cilexetil (CC) is angiotensin II receptor antagonist with very low water solubility and this result in low and variable bioavailability. Self- emulsifying drug delivery system (SEDDS) showed promising result in overcoming solubility problem of many drug molecules. CC was prepared as SEDDS by using novel combination of two surfactants (tween 80 and cremophore EL) and tetraglycol as cosurfactant, in addition to the use of triacetin as oil. Different tests were performed in order to confirm the stability of the final product which includes thermodynamic study, determination of self-emulsificat

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Publication Date
Thu Jan 04 2018
Journal Name
International Journal Of Molecular Sciences
Understanding the Progression of Bone Metastases to Identify Novel Therapeutic Targets
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