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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
Mon Feb 08 2021
Journal Name
Public Works Management & Policy
Causes of Problems in Post-Disaster Emergency Re-Construction Projects—Iraq as a Case Study
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This study examines the causes of time delays and cost overruns in a selection of thirty post-disaster reconstruction projects in Iraq. Although delay factors have been studied in many countries and contexts, little data exists from countries under the conditions characterizing Iraq during the last 10-15 years. A case study approach was used, with thirty construction projects of different types and sizes selected from the Baghdad region. Project data was gathered from a survey which was used to build statistical relationships between time and cost delay ratios and delay factors in post disaster projects. The most important delay factors identified were contractor failure, redesigning of designs/plans and change orders, security is

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Publication Date
Tue Jan 01 2013
Journal Name
Journal Of The College Of Languages (jcl)
A Study in Tess of the D’Urbervilles as A Call for Liberal Education for Women
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Amongst the literary writers who used their art to direct the attention towards the issue of woman and her rights in a proper life is the English poet and novelist Thomas Hardy (1840-1928), who has been praised for his “openness to the feminine principle” 1 as Irving Howe put it. Hardy’s wide readings have changed his way of dealing with and thinking about so many critical issues which started to float on the surface of the English society during the mid and late of the 19th century. His readings for a number of writers, who seem of huge impact on his writings as he later admits that – “[his] pages show harmony of view with

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Publication Date
Mon Oct 02 2023
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Image Encryption Techniques Using Dynamic Approach: An Article Review
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In this study, dynamic encryption techniques are explored as an image cipher method to generate S-boxes similar to AES S-boxes with the help of a private key belonging to the user and enable images to be encrypted or decrypted using S-boxes. This study consists of two stages: the dynamic generation of the S-box method and the encryption-decryption method. S-boxes should have a non-linear structure, and for this reason, K/DSA (Knutt Durstenfeld Shuffle Algorithm), which is one of the pseudo-random techniques, is used to generate S-boxes dynamically. The biggest advantage of this approach is the production of the inverted S-box with the S-box. Compared to the methods in the literature, the need to store the S-box is eliminated. Also, the fabr

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Publication Date
Thu Nov 02 2023
Journal Name
Journal Of Engineering
An Improved Adaptive Spiral Dynamic Algorithm for Global Optimization
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This paper proposes a new strategy to enhance the performance and accuracy of the Spiral dynamic algorithm (SDA) for use in solving real-world problems by hybridizing the SDA with the Bacterial Foraging optimization algorithm (BFA). The dynamic step size of SDA makes it a useful exploitation approach. However, it has limited exploration throughout the diversification phase, which results in getting trapped at local optima. The optimal initialization position for the SDA algorithm has been determined with the help of the chemotactic strategy of the BFA optimization algorithm, which has been utilized to improve the exploration approach of the SDA. The proposed Hybrid Adaptive Spiral Dynamic Bacterial Foraging (HASDBF)

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Publication Date
Mon Oct 29 2018
Journal Name
International Journal Of Women's Health And Reproduction Sciences
Prediction of Placenta Accreta Using Hyperglycosylated Human Chorionic Gonadotropin
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Objectives: Hyperglycosylated human chorionic gonadotropin (hCG) is a variant of hCG. In addition, it has a different oligosaccharide structure compared to the regular hCG and promotes the invasion and differentiation of peripheral cytotrophoblast. This study aimed to measure hyperglycosylated hCG as a predictor in the diagnosis of placenta accreta. Materials and Methods: In general, 90 pregnant women were involved in this case-control study among which, 30 ladies (control group) were pregnant within the gestational age of ≥36 weeks with at least one previous caesarean section and a normal sited placenta in transabdominal ultrasound (TAU). The other 60 pregnant women (case

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Publication Date
Tue Sep 03 2019
Journal Name
Eastern-european Journal Of Enterprise Technologies
Prediction of spot welding parameters using fuzzy logic controlling
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Publication Date
Thu Sep 30 2010
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
PREDICTION OF FINITE CONCENTRATIONBEHAVIOR FROM INFINITE DILUTION EGUILIBRIUM DATA
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Experimental activity coefficients at infinite dilution are particularly useful for calculating the parameters needed in an expression for the excess Gibbs energy. If reliable values of γ∞1 and γ∞2 are available, either from direct experiment or from a correlation, it is possible to predict the composition of the azeotrope and vapor-liquid equilibrium over the entire range of composition. These can be used to evaluate two adjustable constants in any desired expression for G E. In this study MOSCED model and SPACE model are two different methods were used to calculate γ∞1 and γ∞2

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Publication Date
Fri Apr 01 2022
Journal Name
Civil Engineering Journal
Prediction of Urban Spatial Changes Pattern Using Markov Chain
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Urban land uses of all kinds are the constituent elements of the urban spatial structure. Because of the influence of economic and social factors, cities in general are characterized by the dynamic state of their elements over time. Urban functions occur in a certain way with different spatial patterns. Hence, urban planners and the relevant urban management teams should understand the future spatial pattern of these changes by resorting to quantitative models in spatial planning. This is to ensure that future predictions are made with a high level of accuracy so that appropriate strategies can be used to address the problems arising from such changes. The Markov chain method is one of the quantitative models used in spatial planning to ana

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Publication Date
Sat Dec 01 2018
Journal Name
Al-khwarizmi Engineering Journal
A study of Land Zoning in the base of Traffic Noise Pollution Levels using ArcGIS: Kirkuk City as a Case Study
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This study is an approach to assign the land area of  Kirkuk city [ a city located in the northern of Iraq, 236 kilometers north of  Baghdad  and 83 kilometers  south of  Erbil [ Climatic atlas of  Iraq, 1941-1970  ]  into different  multi zones by using Satellite image and Arc Map10.3,  zones of different traffic noise pollutions. Land zonings process like what achieved in this paper will help and of it’s of a high interest point for the future of Kirkuk city especially urban

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Publication Date
Wed Dec 31 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The Effects of Different Investment Materials on Dimensional Accuracy and Surface Roughness of Thermosens Maxillary Complete Dentures
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Background: Limited data are available on the dimensional stability and surface roughness of ThermoSens, which is a material used in denture processing. This study aimed to measure the vertical teeth changes and surface roughness of ThermoSens dentures prepared using three different investment materials. Materials and methods: For the dimensional changes test, 30 complete maxillary dentures were prepared using different investment methods: group I, dental stone; group II, silicone putty; and group III, a mixture of dental stone and plaster (ratio, 1:1; n = 10 for each group). Four screws were attached to the dentures: two were attached to the buccal surface of the canine and first molar, and the other two were attached in the flange areas o

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