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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 Jul 29 2025
Journal Name
Journal Of Baghdad College Of Dentistry
An Assessment of Salivary Leptin and Resistin Levels in Type Two Diabetic Patients with Chronic Periodontitis (A Comparative Study)
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Background: Type 2 diabetes mellitusand chronic periodontitis hold a close relationship that has been the focus of many researches. Currently there is an appreciation to the role of adipose tissue-derived substances "the adipokines" in immune-inflammatory responses; also, there is an interest in using the simple non-invasive saliva in diagnosing and linking oral and general health problems. The current study aims to determine the periodontal health status in the chronic periodontitis patients with and without poorly or well controlled type 2 diabetes mellitus, measure the salivary levels of two adipokines "leptin and resistin", pH and flow rate and then correlate between these clinical periodontal, biochemical and physical parameters in eac

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Publication Date
Mon Aug 12 2024
Journal Name
Al-rafidain J Med Sci
Identifying Clinical and Biochemical Predictors of Seizures in Children with Acute Bacterial Meningitis: Insights from a Cross-Sectional Study
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Background: The occurrence of seizures in bacterial meningitis is important, as it has been reported to increase the risk of complications; however, its frequency and predictors are not well studied yet. Objective: To assess the frequency, clinical, and biochemical predictors of seizures in children with acute bacterial meningitis. Method: A cross-sectional study recruited confirmed acute bacterial meningitis cases based on positive CSF culture and sensitivity among children aged 2 months to 15 years admitted to the Central Child Teaching Hospital emergency department in Iraq. Patients were divided into two groups based on seizure at presentation time. Demographic characteristics [age, gender, residence, duration of fever and disease, prese

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Publication Date
Thu May 12 2011
Journal Name
Iraqi Journal Of Medical Science
A comparative study between the side effects of copper intrauterine device in women with non-scarred and scarred uterus
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Publication Date
Sat Jan 05 2019
Journal Name
Iraqi Journal Of Physics
Study the structural and optical properties of titanium oxide thin film, doped with chromium prepared in Sol-Gel method
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This paper presents the effect of Cr doping on the optical and structural properties of TiO2 films synthesized by sol-gel and deposited by the dip- coating technique. The characteristics of pure and Cr-doped TiO2 were studied by absorption and X-ray diffraction measurement. The spectrum of UV absorption of TiO2 chromium concentrations indicates a red shift; therefore, the energy gap decreases with increased doping. The minimum value of energy gap (2.5 eV) is found at concentration of 4 %. XRD measurements show that the anatase phase is shown for all thin films. Surface morphology measurement by atomic force microscope (AFM) showed that the roughness of thin films decrease with doping and has a minimum value with 4 wt % doping ratio.

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Publication Date
Sat Feb 01 2020
Journal Name
International Journal Of Computer Science And Mobile Computing
Hierarchical Fixed Prediction of Mixed based for Medical Image Compression.
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Publication Date
Sun Jan 01 2023
Journal Name
8th Engineering And 2nd International Conference For College Of Engineering – University Of Baghdad: Coec8-2021 Proceedings
Prediction of consolidation due to dewatering by using MATLAB software
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Publication Date
Tue Feb 28 2023
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
Development prediction algorithm of vehicle travel time based traffic data
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This work bases on encouraging a generous and conceivable estimation for modified an algorithm for vehicle travel times on a highway from the eliminated traffic information using set aside camera image groupings. The strategy for the assessment of vehicle travel times relies upon the distinctive verification of traffic state. The particular vehicle velocities are gotten from acknowledged vehicle positions in two persistent images by working out the distance covered all through elapsed past time doing mollification between the removed traffic flow data and cultivating a plan to unequivocally predict vehicle travel times. Erbil road data base is used to recognize road locales around road segments which are projected into the commended camera

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
The Prediction of COVID 19 Disease Using Feature Selection Techniques
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Abstract<p>COVID 19 has spread rapidly around the world due to the lack of a suitable vaccine; therefore the early prediction of those infected with this virus is extremely important attempting to control it by quarantining the infected people and giving them possible medical attention to limit its spread. This work suggests a model for predicting the COVID 19 virus using feature selection techniques. The proposed model consists of three stages which include the preprocessing stage, the features selection stage, and the classification stage. This work uses a data set consists of 8571 records, with forty features for patients from different countries. Two feature selection techniques are used in </p> ... Show More
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Publication Date
Tue Sep 01 2020
Journal Name
Al-khwarizmi Engineering Journal
Prediction of Creep-Fatigue Interaction Damage for Polyamide 6,6 Composites
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    This paper aims to study the damage generated due to creep-fatigue interaction behaviors in solid polyamide 6,6 and its composites that include 1%wt of carbon nanotubes or 30% wt short carbon fiber prepared by an injection technique. The investigation also includes studying the influence of applied temperatures higher than the glass transition temperatures on mechanical properties. The obtained results showed that the addition of reinforcement materials increased all the mechanical properties, while the increase in test temperature reduced all mechanical properties, especially for polyamide 6,6. The creep-fatigue interaction resistance also improved due to the addition of reinforcement materials by inc

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Publication Date
Mon Dec 24 2018
Journal Name
Civil Engineering Journal
Artificial Neural Network Model for the Prediction of Groundwater Quality
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The present article delves into the examination of groundwater quality, based on WQI, for drinking purposes in Baghdad City. Further, for carrying out the investigation, the data was collected from the Ministry of Water Resources of Baghdad, which represents water samples drawn from 114 wells in Al-Karkh and Al-Rusafa sides of Baghdad city. With the aim of further determining WQI, four water parameters such as (i) pH, (ii) Chloride (Cl), (iii) Sulfate (SO4), and (iv) Total dissolved solids (TDS), were taken into consideration. According to the computed WQI, the distribution of the groundwater samples, with respect to their quality classes such as excellent, good, poor, very poor and unfit for human drinking purpose, was found to be

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