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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 28 2022
Journal Name
Structural Concrete
Enhancement of RC T‐beams toughness using laced stirrups reinforcement for blast response predictions
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Abstract<p>The dynamic behavior of laced reinforced concrete (LRC) T‐beams could give high‐energy absorption capabilities without significantly affecting the cost, which was offered through a combination of high strength and ductile response. In this paper, LRC T‐beams, composed of inclined continuous reinforcement on each side of the beam, were investigated to maintain high deformations as predicted in blast resistance. The beams were tested under four‐point loading to create pure bending zones and obtain the ultimate flexural capacities. Transverse reinforcement using lacing reinforcement and conventional vertical stirrups were compared in terms of deformation, strain, and toughness changes of the tes</p> ... Show More
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Publication Date
Mon Mar 07 2022
Journal Name
Journal Of Educational And Psychological Researches
Appropriateness of the Multi-Attitude Suicide Tendency (MAST) scale using a saudi adolescent sample
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The current study aimed to standardize the multi-position suicidal tendency scale MAST in the Saudi environment as well as to assess suicidal tendencies in adolescents. Moreover, the study aimed to test the psychometric characteristics of the scale among a sample of (490) high school and undergraduate students, in the adolescence who ranging in age from (16-21) years. The scale demonstrated satisfactory internal consistency in terms of validity and reliability tests. as the results showed of exploratory factor analysis to the four dimensions of suicidal tendencies loading on two factors that accommodate 74.60% of the overall variance of the scale (1) the attitude toward life,  and absorbs 43, 20% of the total variance of the scale,

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Publication Date
Fri May 01 2020
Journal Name
Environmental Technology & Innovation
Environmental remediation of synthetic leachate produced from sanitary landfills using low-cost composite sorbent
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Publication Date
Tue Apr 30 2024
Journal Name
Iraqi Journal Of Science
Adsorption of the Color Pollutant onto NiO Nanoparticles Prepared by a New Green Method
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Green synthesis methods have emerged as favorable techniques for the synthesis of nano-oxides due to their simplicity, cost-effectiveness, eco-friendliness, and non-toxicity. In this study, Nickel oxide nanoparticles (NiO-NPs) were synthesized using the aqueous extract of Laurus nobilis leaves as a natural capping agent. The synthesized NiO-NPs were employed as an adsorbent for the removal of Biebrich Scarlet (BS) dye from aqueous solution using adsorption technique. Comprehensive characterization of NiO-NPs was performed using various techniques such as atomic force microscopy (AFM), Fourier transform infrared (FTIR), X-ray diffraction (XRD), Brunauer-Emmett and Teller (BET) analysis, and scanning electron microscopy (SEM). Additionally, o

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Colloid And Interface Science
Organic acid concentration thresholds for ageing of carbonate minerals: Implications for CO2 trapping/storage
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Hypothesis CO2 geological storage (CGS) involves different mechanisms which can store millions of tonnes of CO2 per year in depleted hydrocarbon reservoirs and deep saline aquifers. But their storage capacity is influenced by the presence of different carboxylic compounds in the reservoir. These molecules strongly affect the water wetness of the rock, which has a dramatic impact on storage capacities and containment security. However, precise understanding of how these carboxylic acids influence the rock’s CO2-wettability is lacking. Experiments We thus systematically analysed these relationships as a function of pressure, temperature, storage depth and organic acid concentrations. A particular focus was on identifying organic acid conce

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Publication Date
Thu Dec 20 2018
Journal Name
Al-adab Journal
An Evaluation of the "English for Iraq" Course for the Fifth Grade Secondary Schools
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Providing Iraqi students with proficiency in English is the ultimate goal of the educational system which is a way of getting knowledge in the fields of arts, sciences, transferring knowledge and sciences to other communities. Therefore, conducting such a type of study is very important because the contents of English textbooks have a huge influence on learning of the students. Once the content of English textbooks contain errors as the correct one, this will effect on his/her learning. The present study is an attempt to evaluate the new course entitled “English for Iraq” for fifth grade students for secondary schools, by Olivia Johnston and Mark Farell. It aims to answer eleven questions relating to the following domains: strength, obj

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Publication Date
Fri Apr 22 2022
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
Developing models to predicting the effect of crises on construction projects using MLR technique
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Publication Date
Sun Dec 01 2024
Journal Name
Journal Of Economics And Administrative Sciences
Nadaraya-Watson Estimation of a Circular Regression Model on Peak Systolic Blood Pressure Data
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Purpose: The research aims to estimate models representing phenomena that follow the logic of circular (angular) data, accounting for the 24-hour periodicity in measurement. Theoretical framework: The regression model is developed to account for the periodic nature of the circular scale, considering the periodicity in the dependent variable y, the explanatory variables x, or both. Design/methodology/approach: Two estimation methods were applied: a parametric model, represented by the Simple Circular Regression (SCR) model, and a nonparametric model, represented by the Nadaraya-Watson Circular Regression (NW) model. The analysis used real data from 50 patients at Al-Kindi Teaching Hospital in Baghdad. Findings: The Mean Circular Erro

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Publication Date
Sun Feb 25 2024
Journal Name
Baghdad Science Journal
An Improved Cuckoo Search Algorithm for Maximizing the Coverage Range of Wireless Sensor Networks
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The issue of increasing the range covered by a wireless sensor network with restricted sensors is addressed utilizing improved CS employing the PSO algorithm and opposition-based learning (ICS-PSO-OBL). At first, the iteration is carried out by updating the old solution dimension by dimension to achieve independent updating across the dimensions in the high-dimensional optimization problem. The PSO operator is then incorporated to lessen the preference random walk stage's imbalance between exploration and exploitation ability. Exceptional individuals are selected from the population using OBL to boost the chance of finding the optimal solution based on the fitness value. The ICS-PSO-OBL is used to maximize coverage in WSN by converting r

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Publication Date
Tue Jan 03 2023
Journal Name
College Of Islamic Sciences
characteristics Stylistic for commandments Abu Baker Al-Siddiq’s to the leaders of his Armie
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Abstract

This research studies Abu Baker Al-Siddiq’s commandments to the leaders of his armies. The research is organized into an Introduction, three sections, and a Conclusion.

The Introduction presents a definition of Style and Commandment terminologies. It also presents a brief biography of Abu Baker Al-Siddiq may Allah be pleased with him.

The first section explains the characteristics of the Composition and its rhetorical significance. In this Section, I study the types of predicate and the methods of construction in Abu Baker’s commandments and the rhetoric in using the connection and disconnection modifiers in his expressions.

The second section e

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