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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 May 01 2020
Journal Name
Iraqi Geological Journal
3D SEISMIC ATTRIBUTES INTERPRETATION OF ZUBAIR FORMATION IN AL-AKHAIDEIR AREA, SOUTHWESTERN KARBALA
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Publication Date
Sun Jul 01 1990
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
HELMINTH PARASITES OF THE BLACK PARTRIDGE FRANCOLINUS FRANCOLINUS ARABISTANICUS IN BAGHDAD AREA, IRAQ.
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This paper deals with a preliminary survey helminth parasites of the black partridge. Francolinus francolinus arabistanicus in Baghdad area, middle of Iraq. It was found that the bird was infected with the cestodes Cotugnia digonopora and Raillietina tetragona with infection rates of 61.9% and 4.8% respectively, and the nematodes Heterakis gallinarum and Paroneoccrca rouss-lotti with infection rates of 4.8% and 19% respectively. Some important measurements, distribution and occurrence according host-sex of each parasite were provided along with some remarks on parasites biology.

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Publication Date
Sun Dec 01 2019
Journal Name
Journal Of Engineering Science And Technology (jestec)
Water Quality Assessment And Total Dissolved Solids Prediction For Tigris River In Baghdad City Using Mathematical Models
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Total dissolved solids are at the top of the parameters list of water quality that requires investigations for planning and management, especially for irrigation and drinking purposes. If the quality of water is sufficiently predictable, then appropriate management is possible. In the current study, Multiple Linear Regression (MLR) and Artificial Neural Network (ANN) models were used as indicators of water quality and for the prediction of Total Dissolved Solids (TDS) along the Tigris River, in Baghdad city. To build these models five water parameters were selected from the intakes of four water treatment plants on the Tigris River, for the period between 2013 and 2017. The selected water parameters were Total Dissolved Solids (TDS

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Publication Date
Tue Aug 01 2017
Journal Name
Journal Of Engineering
Rigid trunk sewer deterioration prediction models using multiple discriminant and neural network models in Baghdad city, Iraq
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The deterioration of buried sewers during their lifetime can be affected by several factors leading to bad performance and can damage the infrastructure similar to other engineering structures. The Hydraulic deterioration of the buried sewers caused by sewer blockages while the structural deterioration caused by sewer collapses due to sewer specifications and the surrounding soil characteristics and the groundwater level. The main objective of this research is to develop deterioration models, which are used to predict changes in sewer condition that can provide assessment tools for determining the serviceability of sewer networks in Baghdad city. Two deterioration models were developed and tested using statistical software SPSS, the

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Publication Date
Mon Jul 31 2017
Journal Name
Journal Of Engineering
Rigid Trunk Sewer Deterioration Prediction Models using Multiple Discriminant and Neural Network Models in Baghdad City, Iraq
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Publication Date
Sat Dec 30 2023
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Multiphase Flow Behavior Prediction and Optimal Correlation Selection for Vertical Lift Performance in Faihaa Oil Field, Iraq
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In the petroleum industry, multiphase flow dynamics within the tubing string have gained significant attention due to associated challenges. Accurately predicting pressure drops and wellbore pressures is crucial for the effective modeling of vertical lift performance (VLP). This study focuses on predicting the multiphase flow behavior in four wells located in the Faihaa oil field in southern Iraq, utilizing PIPESIM software. The process of selecting the most appropriate multiphase correlation was performed by utilizing production test data to construct a comprehensive survey data catalog. Subsequently, the results were compared with the correlations available within the PIPESIM software. The outcomes reveal that the Hagedorn and Brown (H

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Publication Date
Mon Sep 30 2024
Journal Name
South Eastern European Journal Of Public Health
Antimicrobial Efficacy of a Novel Herbal Endodontic Irrigant Against Enterococcus Faecalis in Root Canals of Permanent Teeth: An in Vitro Study
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Background: A successful endodontic treatment is aimed at the sterilization of the entire pulp space. The use of extracts from Rhamnus prinoides as a novel irrigating material for root canal has not been studied . Hence, the antimicrobial efficacy of the alcoholic extract of Rhamnus prinoides as an irrigation material against E. faecalis was evaluated in comparison with the 2.5% sodium hypochlorite (NaOCL) solution used for root canals of permanent teeth. Methods: A total of 30 single-rooted human permanent teeth were thoroughly cleaned, shaped, and disinfected. Then, each tooth was subjected to a two-week infection with Enterococcus faecalis at 37 °C . Afterward, the samples were divided into three groups (10 teeth per group): 0.9

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Publication Date
Tue Mar 01 2022
Journal Name
Journal Of Hydrology
Boosted artificial intelligence model using improved alpha-guided grey wolf optimizer for groundwater level prediction: Comparative study and insight for federated learning technology
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Publication Date
Thu Sep 15 2022
Journal Name
Journal Of Baghdad College Of Dentistry
Determination of Surface Roughness and Accuracy of Alginate Impression Material Disinfected by Immersion
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Background: This study was conducted to evaluate the surface roughness and dimensional accuracy of commercially obtainable alginate impression material in terms of imbibition after immersion in two different media. Materials and method: Two disinfecting agents, ethanol 70% and povidone-iodine 4%, were used to access the dimensional accuracy and surface roughness of alginate impression material. Weights of specimen discs of alginate impressions were measured before and immediately after immersion to gain a measure of imbibition. For surface roughness, disinfected specimens rectangle was examined before and after disinfection. Results: Minimal changes in weight were observed after disinfection, but a statistically non-significant differenc

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Publication Date
Fri Jun 23 2023
Journal Name
Journal Of Communicable Diseases
Downregulation of the Gene Expression of Efflux Pump Gene (acrA) and its Regulator (ramA) in Klebsiella pneumoniae by Quaternary Ammonium Compounds
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Introduction: Biocides are commonly used for disinfection in a variety of contexts. They are generally used to avoid infection by controlling biofilm on medical equipment. However, the literature lacks information on the effect of biocide on efflux pump gene expression. Objective: To determine the influence of biocide on biofilm development and efflux pump acrA and ramA gene expression. Methodology: The microtiter plate method was used to identify biofilm development in 80 isolates of K. pneumoniae. The minimal inhibitory concentrations (MIC) of three biocides (quaternary ammonium compound (QAC), chlorohexidine digluconate, and chloroxylenol) were estimated. The effect of QAC on the intensity and viability of biofilms was investigated as we

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