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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
Sat Sep 30 2023
Journal Name
Iraqi Geological Journal
Radiological Effects Assessment in East Baghdad Oil Field, Southern Area
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Radiological assessment for the East Baghdad oilfield-southern part was conducted in the current study. 10 samples (scale, soil, sludge, water, and oil) from the different stages of oil production were collected. 232Th, 226Ra, and 40K in the samples were analyzed with 40% efficiency for Gamma spectrometry. system based on HPGe. The findings indicated that the examined sites exhibit comparatively lower levels of NORM contamination, in contrast to other global oilfields. Nevertheless, certain areas, particularly those within separation stages, demonstrate relatively elevated NORM concentrations exceeding the global average in soil and sludge. The maximum value of 226Ra, 232Th, was found in sludge sample the findings indicated that ove

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Publication Date
Wed Mar 30 2022
Journal Name
Iraqi Journal Of Science
Monitoring Vegetation Area in Baghdad Using Normalized Difference Vegetation Index
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       Vegetation monitoring is considered an important application in remote sensing task due to variation of vegetation types and their distribution. The vegetation concentration around the Earth is increase in 5% in 2000 according to NASA monitoring. This increase is due to the Indian vegetable programs. In this research, the vegetation monitoring in Baghdad city was done using Normalized Difference Vegetation Index (NDVI) for temporal Landsat satellite images (Landsat 5 TM& Landsat 8 OIL). These images had been used and utilize in different times during the period from 2000, 2010, 2015 & 2017. The outcomes of the study demonstrate that a change in the vegetation Cover (VC) in Baghdad city. (NDVI) generally shows a

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Publication Date
Tue May 20 2008
Journal Name
Journal Of Planner And Development
The use of mathematical formulas to control river pollution Study area Diyala River within the city of Baquba
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Pollution of the aquatic environment and the depletion of the natural resource cause imbalance in the natural balance of the river environment and contributes to the deterioration of life and the killing of living organisms. Most of the old and modern cities and urban centers were set up close to the rivers because water enters the main lifeblood and all its facilities. The proximity of cities to rivers caused environmental problems resulting from the dumping of residues of these cities to a large and continuous, these wastes include all uses of the city (industrial, agricultural, residential and commercial) and others. The accumulation of these wastes inside the rivers water kills life and makes them unsuitable for various uses to bury

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Publication Date
Thu Mar 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
The Surface Hardness Measurement of Stone and Improved Die Stone After the Addition of a Mixture of Chemical Additives with Different Proportion
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Background: Incorporation of chemical additives has long been a technique used to improve properties of the gypsum products. The purpose of this work was to study the effects of adding a combination of gum Arabic and calcium hydroxide to a type III dental stone and type IV improved die stone with different proportion. The effect on water/powder ratio, and surface hardness was determined. Material and method: Both material stone and die stone were blended with two proportion of additives so that each material was mixed twice but with different proportion of gum Arabic (0.1% and 0.2%) and calcium hydroxide (0.5 % and 0.3%). Data for hardness were subjected to two-way analysis of variance. Results: The results revealed that the chemical additi

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Publication Date
Wed Feb 01 2023
Journal Name
Archives Of Razi Institute
The Effect of Active Compounds and Trace Elements Extracted from Artemisia Fruit on Some Liver Enzymes in Humans
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Artemisia is a perennial wild shrub with large branches and compound leaves. Artemisia contains about 400 types, and its medical importance is due to the presence of many active substances and compounds such as volatile oils, alkaloids and flavonoids, glycosides, saponins, tannins, and coumarins. This study was designed to study the effect of the aqueous extract of the fruit of the Artemisia plant on the organs of the body, as well as to know its ability to activate the hepatic enzyme alanine transaminase (ALT/GPT). The fruit of this shrub was extracted using the measurement technique gas chromatography-mass spectrometry (GC/MASS) and organic solvent hexane and ethyl acetate in one to one ratio. It contained 21 compounds, a high percentage

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Publication Date
Mon Dec 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Permeability Prediction of Un-Cored Intervals Using FZI Method and Matrix Density Grouping Method: A Case Study of Abughirab Field/Asmari FM., Iraq
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Knowledge of permeability is critical for developing an effective reservoir description. Permeability data may be calculated from well tests, cores and logs. Normally, using well log data to derive estimates of permeability is the lowest cost method. This paper will focus on the evaluation of formation permeability in un-cored intervals for Abughirab field/Asmari reservoir in Iraq from core and well log data. Hydraulic flow unit (HFU) concept is strongly related to the flow zone indicator (FZI) which is a function of the reservoir quality index (RQI). Both measures are based on porosity and permeability of cores. It is assumed that samples with similar FZI values belong to the same HFU. A generated method is also used to calculate permea

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Publication Date
Sun Sep 06 2009
Journal Name
Baghdad Science Journal
The Morphological Change in Sunflower Plant under Hardening Conditions to Drought Tolerance. II. Leaf Number and Leaf Area
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The study was conducted during the spring season of 2000 and2001. The objective was to study the changes in leaves number of sunflower plants and its leaf area during growth stages under hardening conditions to drought tolerance. Agricultural practices were made according to recommendations.Asplit-split plots design was used with three replications.The main plots included irrigation treatments:irrigation to100%(full irrigation),75and50%of available water.The sub plots were the cultivars Euroflor and Flame.The sub-sub plots represented four seed soaking treatments:Control(unsoaking), soaking in water ,Paclobutrazol solution(250ppm),and Pix solution(500ppm). The soaking continued for 24 hours then seeds were dried at room temperature

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Publication Date
Wed Dec 01 2010
Journal Name
Al-khwarizmi Engineering Journal
An Optimum Design of Cam Mechanisms with Roller Follower for Combined Effect of Impact and High Contact Loads
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     The problem in the design of a cam is the analyzing of the mechanisms and dynamic forces that effect on the family of parametric polynomials for describing the motion curve. In present method, two ways have been taken for optimization of the cam size, first the high dynamic loading (such that impact and elastic stress waves propagation) from marine machine tool which translate by the roller follower to the cam surface and varies with time causes large contact loads and second it must include the factors of kinematics features including the acceleration, velocity, boundary condition and the unsymmetrical curvature of the cam profile for the motion curve.

     In the theoretical solution

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Publication Date
Sun Mar 31 2024
Journal Name
Iraqi Geological Journal
Permeability Prediction and Facies Distribution for Yamama Reservoir in Faihaa Oil Field: Role of Machine Learning and Cluster Analysis Approach
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Empirical and statistical methodologies have been established to acquire accurate permeability identification and reservoir characterization, based on the rock type and reservoir performance. The identification of rock facies is usually done by either using core analysis to visually interpret lithofacies or indirectly based on well-log data. The use of well-log data for traditional facies prediction is characterized by uncertainties and can be time-consuming, particularly when working with large datasets. Thus, Machine Learning can be used to predict patterns more efficiently when applied to large data. Taking into account the electrofacies distribution, this work was conducted to predict permeability for the four wells, FH1, FH2, F

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Publication Date
Mon Aug 01 2022
Journal Name
Journal Of Physics: Conference Series
The local bifurcation analysis of two preys stage-structured predator model with anti-predator behavior
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Abstract<p>This paper deals with two preys and stage-structured predator model with anti-predator behavior. Sufficient conditions that ensure the appearance of local and Hopf bifurcation of the system have been achieved, and it’s observed that near the free predator, the free second prey and the free first prey equilibrium points there are transcritical or pitchfork and no saddle node. While near the coexistence equilibrium point there is transcritical, pitchfork and saddle node bifurcation. For the Hopf bifurcation near the coexistence equilibrium point have been studied. Further, numerical analysis has been used to validate the main results.</p>
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