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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
Mon Mar 08 2021
Journal Name
Baghdad Science Journal
Characteristics studies of anti total PSA antibody's binding with prostate
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the use of diffrent concectration of Na and Mg ions were shown to causes in increase in the bindings at oncentration

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Publication Date
Fri May 15 2009
Journal Name
Journal Of Planner And Development
Study of Change in Regional Land Use Using Remote Sensing Technology and Geographic Information Systems / Study Area (Hawr Al Huweiza) for the Years 1973-1990-2004
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his project try to explain the using ability of spatial techniques for land cover change detection on regional level with the time parameter and did select for explain these abilities study case (Hewaizah marsh ) . this area apply to many big changes with the time. These changes made action on characters and behaviors of this area as well as all activities in it . This Project concerting to recognize the Using importance of remote sensing and GIS Methodology in data collecting for the changes of land use and the methodology for the analyses and getting the results for the next using as a base data for development and drawing the plans as well as in regional planning .This project focus on practical

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Publication Date
Mon Jul 20 2026
Journal Name
Journal Of Baghdad College Of Dentistry
Prediction the widths of maxillary and mandibular canines and premolars from the widths of maxillary incisors and first molars (Iraqi study)
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Background: This study aimed to use the combined mesio-distal crowns widths of maxillary incisors and first molars as predictors to the combined mesio-distal crowns widths of maxillary and mandibular canines and premolars. Materials and methods: The sample included 110 Iraqi Arab subjects with an age ranged between 17-25 years and class I skeletal and dental relations. The crown widths of maxillary teeth and mandibular canines and premolars were measured at the largest mesio-distal dimension on the study casts using digital electronic caliper with 0.01 mm sensitivity. Pearson’s correlation coefficient was used to determine the relation between the combined mesio-distal crowns widths of maxillary incisors and first molars and the combined

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Publication Date
Tue Oct 01 2024
Journal Name
Results In Chemistry
Microwave synthesis, density functional theory study and antiproliferative activity of the novel spiropyrazole derivatives
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Publication Date
Sun Oct 01 2023
Journal Name
Journal Of Applied Hematology
D-dimer and Ferritin Levels in Prediction of COVID-19 Severity
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Abstract<sec> <title>BACKGROUND:

The most common cause of upper respiratory tract infection is coronavirus, which has a crown appearance due to the existence of spikes on its envelope. D-dimer levels in the plasma have been considered a prognostic factor for COVID-19 patients.

AIM OF THE STUDY:

The aim of the study is to demonstrate the role of COVID-19 on coagulation parameters D-dimer and ferritin with their association with COVID-19 severity and disease progression in a single-center study.

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Publication Date
Fri Sep 15 2023
Journal Name
History Of Medicine
The multifaceted role of Dectin-1 and Card9 in inflammatory bowel disease Iraqi patients
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The study aimed to investigate the role of Dectin-1 and Card-9 in pathogenicity of inflammatory bowel disease (IBD). This investigations involved 150 blood samples for IBD patients which divided in to two groups (50 for crohns disease CD (G2) and 50 for ulcerative colitis UC (G3)). All a apparently (male and female) attended to) Al-Kindy hospital) in Baghdad city, department of Gastroenterology. and all of thin were diagnosis by consulters medical staff and pathologists with age range 15-65years average 40 years. in addition to 50 blood samples were collected from apparently healthy individuals as control group (G1). 10 ml were withdrawn from all participants, 5ml for the immunological study which carried by ELISA technique and 5 ml used fo

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Publication Date
Thu Dec 01 2022
Journal Name
Baghdad Science Journal
Association of potent inflammatory Cytokine and Oxidative DNA Damage Biomarkers in Stomach cancer patients
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The infection with H. Pylori stimulates a signaling cascade that causes the generation of Cytokines and provokes Oxidative stress that is involved in the chronic inflammatory response leads to Gastric cancers. Reactive oxygen species (ROS) produce 8-Hydroxydeoxyguanosine (8-OHdG), the persistent oxidative DNA damage product. The study objective was to assess if there was a link between inflammatory cytokine levels and the presence of Oxidative DNA damage in Gastric tumor patients. In addition, evaluation of the diagnostic and prognostic value of Oxidative DNA damage and inflammatory cytokine biomarkers for Stomach cancers is being conducted. The study was accomplished on medically diagnosed Stomach cancer patients before any form of trea

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Publication Date
Thu Jan 02 2020
Journal Name
Journal Of Research In Medical And Dental Science
Assessment of Surface Roughness and Surface Wettability of Laser Structuring Commercial Pure Titanium
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Aim: To evaluate the commercial pure titanium disks that structuring by laser in two design (dot and groove) each one with three different laser scan (5, 15 and 25) and comparing with titanium surface that not subjected to any surface structuring (control) through measuring the wettability test and surface roughness test. Materials and methods: Structuring on the surface of the commercial pure titanium (CP Ti) disks was performed via using fiber laser CNC machine in two design (dot and groove) in three different laser scans (5, 15 and 25), then the structuring disks analyzed with the control group by atomic force microscope and water contact angle test. Results: The results of this study showed that the surface roughness and the wettability

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Publication Date
Mon Jul 20 2026
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of in office bleaching on surface roughness and micro-hardness of newly developed composite materials (In vitro study)
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Background: Alterations in the microhardness and roughness are commonly used to analyze the possible negative effects of bleaching products on restorative materials. This in vitro study evaluated the effect of in-office bleaching (SDI pola office +) on the surface roughness and micro-hardness of four newly developed composite materials (Z350XT –nano-filled, Z250XT-nano-hybrid, Z250-mico-hybrid and Silorane-silorane based). Materials and methods: Eighty circular samples with A3 shading were prepared by using Teflon mold 2mm thickness and 10mm in diameter. 20 samples for each material, 10 samples for base line measurement (surface roughness by using portable profillometer, and micro-hardness by usingDigital Micro Vickers Hardness Test

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Publication Date
Sat Jun 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Using Random Dynamic Programming in Production Planning with Application in the midland Refineries Company
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Abstract

     This research deals with Building A probabilistic Linear programming model  representing, the operation of production in the Middle Refinery Company (Dura, Semawa, Najaif) Considering the demand of each product (Gasoline, Kerosene,Gas Oil, Fuel Oil ).are random variables ,follows certain probability distribution, which are testing by using Statistical programme (Easy fit), thes distribution are found to be Cauchy distribution ,Erlang distribution ,Pareto distribution ,Normal distribution ,and General Extreme value distribution .              &

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