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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
Wed Dec 01 2021
Journal Name
Baghdad Science Journal
Using Fuzzy Clustering to Detect the Tumor Area in Stomach Medical Images
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Although the number of stomach tumor patients reduced obviously during last decades in western countries, but this illness is still one of the main causes of death in developing countries. The aim of this research is to detect the area of a tumor in a stomach images based on fuzzy clustering. The proposed methodology consists of three stages. The stomach images are divided into four quarters and then features elicited from each quarter in the first stage by utilizing seven moments invariant. Fuzzy C-Mean clustering (FCM) was employed in the second stage for each quarter to collect the features of each quarter into clusters. Manhattan distance was calculated in the third stage among all clusters' centers in all quarters to disclosure of t

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Publication Date
Tue Sep 01 2020
Journal Name
Petroleum
Reversible and irreversible adsorption of bare and hybrid silica nanoparticles onto carbonate surface at reservoir condition
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Realistic implementation of nanofluids in subsurface projects including carbon geosequestration and enhanced oil recovery requires full understanding of nanoparticles (NPs) adsorption behaviour in the porous media. The physicochemical interactions between NPs and between the NP and the porous media grain surface control the adsorption behavior of NPs. This study investigates the reversible and irreversible adsorption of silica NPs onto oil-wet and water-wet carbonate surfaces at reservoir conditions. Each carbonate sample was treated with different concentrations of silica nanofluid to investigate NP adsorption in terms of nanoparticles initial size and hydrophobicity at different temperatures, and pressures. Aggregation behaviour and the

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Publication Date
Sun Sep 01 2024
Journal Name
Baghdad Science Journal
Isolation and Identification of Flavonoid Compounds from Euphorbia Milii Plant Cultivated in Iraq and Evaluation of its Genetic Effects on Two Types of Cancer Cell Line
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يعتبر "تاج الأشواك" أو نبات شوكة المسيح، وهو من نباتات الزينة الطبية ، ينتمي إلى جنس يوفوربيا. E. milii يحتوي كميات وفيرة من المركبات الفينولية ، التربينات، الستيرويدات والقلويدات. كانت الأهداف الرئيسية لهذه الدراسة هي فحص مستخلصات الفلافونويد والنانو فلافونويد ضد نوعين من خطوط الخلايا السرطانية. تم تصنيع مركبات الفلافونويد النانوية عن طريق تفاعل مركب الكيتوسان والماليك اسد. تم تحليل مركبات الفلافونويد ال

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Publication Date
Tue Jan 01 2019
Journal Name
Biochem. Cell. Arch.
External morphology study of female genus Hauptidia Dworaowska, 1970 of sub-family typhlocybinae Kirschbaum, 1868, order hemiptera collected from Al-Kafal area in Babylon, Iraq
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Publication Date
Thu Jan 30 2020
Journal Name
Neuroquantology
HOMO-LUMO Energies and Geometrical Structures Effecton Corrosion Inhibition for Organic Compounds Predict by DFT and PM3 Methods
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A theoretical study on corrosion inhibitors was done by quantum calculations includes semi-empirical PM3 and Density Functional Theory (DFT) methods based on B3LYP/6311++G (2d,2P). Benzimidazole derivative (oxo(4- ((phenylcarbamothioyl) carbamoyl)phenyl) ammonio) oxonium (4NBP) and thiourea derivative 2-((4- bromobenzyl)thio) -1H-benzo[d] imidazole (2SB) were used as corrosion inhibitors and an essential quantum chemical parameters correlated with inhibition efficiency, EHOMO (highest occupied molecular orbital energy) and ELUMO (lowest molecular orbital energy). Other parameters are also studied like energy gap [ΔE (HOMO-LUMO)], electron affinity (EA), hardness (Δ), dipole moment (μ), softness (S), ionization potential (IE), absolut

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Publication Date
Mon Oct 01 2018
Journal Name
Journal Of Engineering
Water Quality Assessment and Total Dissolved Solids Prediction using Artificial Neural Network in Al-Hawizeh Marsh South of Iraq
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The Iraqi marshes are considered the most extensive wetland ecosystem in the Middle East and are located in the middle and lower basin of the Tigris and Euphrates Rivers which create a wetlands network and comprise some shallow freshwater lakes that seasonally swamped floodplains. Al-Hawizeh marsh is a major marsh located east of Tigris River south of Iraq. This study aims to assess water quality through water quality index (WQI) and predict Total Dissolved Solids (TDS) concentrations in Al-Hawizeh marsh based on artificial neural network (ANN). Results showed that the WQI was more than 300 for years 2013 and 2014 (Water is unsuitable for drinking) and decreased within the range 200-300 in years 2015 and 2016 (Very poor water). The develope

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Publication Date
Sun Apr 01 2018
Journal Name
Journal Of Engineering/
Water quality assessment and total dissolved solids prediction using artificial neural network in Al-Hawizeh marsh south of Iraq
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The Iraqi marshes are considered the most extensive wetland ecosystem in the Middle East and are located in the middle and lower basin of the Tigris and Euphrates Rivers which create a wetlands network and comprise some shallow freshwater lakes that seasonally swamped floodplains. Al-Hawizeh marsh is a major marsh located east of Tigris River south of Iraq. This study aims to assess water quality through water quality index (WQI) and predict Total Dissolved Solids (TDS) concentrations in Al-Hawizeh marsh based on artificial neural network (ANN). Results showed that the WQI was more than 300 for years 2013 and 2014 (Water is unsuitable for drinking) and decreased within the range 200-300 in years 2015 and 2016 (Very poor water). The

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Publication Date
Tue Mar 20 2018
Journal Name
Day 2 Wed, March 21, 2018
Numerical Approach for the Prediction of Formation and Hydraulic Fracture Properties Considering Elliptical Flow Regime in Tight Gas Reservoirs
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Abstract<p>As tight gas reservoirs (TGRs) become more significant to the future of the gas industry, investigation into the best methods for the evaluation of field performance is critical. While hydraulic fractured well in TRGs are proven to be most viable options for economic recovery of gas, the interpretation of pressure transient or well test data from hydraulic fractured well in TGRs for the accurate estimation of important reservoirs and fracture properties (e.g. fracture length, fracture conductivity, skin and reservoir permeability) is rather very complex and difficult because of the existence of multiple flow profiles/regimes. The flow regimes are complex in TGRs due to the large hydraulic fractures n</p> ... Show More
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Publication Date
Wed Sep 01 2010
Journal Name
Al-khwarizmi Engineering Journal
Prediction of the Scale Removal Rate in Heat Exchanger Piping System Using the Analogies between Mass and Momentum Transfer
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The possibility of predicting the mass transfer controlled CaCO3 scale removal   rate has been investigated.

Experiments were carried out using chelating agents as a cleaning solution at different time and Reynolds’s number. The results of CaCO3 scale removal or (mass transfer rate) (as it is the controlling process) are compared with proposed model of prandtl’s and Taylor particularly based on the concept of analogy among momentum and mass transfer.

Correlation for the variation of Sherwood number ( or mass transfer rate ) with Reynolds’s number have been obtained .

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Publication Date
Mon May 24 2021
Journal Name
Awej For Translation & Literary Studies
Embodied Oppression and Psychological Trauma: The Subjugation of O-lan's in Pearl Buck’s Novel the Good Earth
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