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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
Sun Nov 19 2017
Journal Name
Iraqi Journal Of Laser
Effects of Diode Laser 940 nm with and without 5 % Sodium Fluoride White Varnish with Tri-calcium Phosphate on Dentin Permeability (In vitro study)
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It is found that hypersensitive teeth have a larger number and wider patent tubules than those of non-sensitive teeth. Objective: The aim of this study is to compare between the effects of diode laser at different power densities, with and without sodium fluoride on the sealing of exposed dentinal tubules and dentin permeability. Materials and methods: 118 teeth were used. Samples were divided into three major groups. The first consisted of 100 teeth used for permeability test. The second consisted of 16 teeth for measuring external surface temperature elevation while irradiation. The third, in turn, consisted of one pair of teeth observed under SEM for dentine surface morphology analysis. Results: For dentin permeability measurement, th

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Publication Date
Sat Jun 01 2024
Journal Name
Minar International Journal Of Applied Sciences And Technology
PREPARATION, CHARACTERIZATION AND EVALUATE THEIR BIOLOGICAL ACTIVITY OF NEW HETEROCYCLIC COMPOUNDS DERIVED FROM 4-((1-(4-HYDROXYPHENYL) ETHYLIDENE) AMINO) BENZENESULFONAMIDE
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The research included the preparation of cyclic compounds from thiazoles, imidazoles and oxazepines from the reaction of cyclization starting material that acts Schiff bases, which is a raw material in the formation of cyclic compounds from Schiff's(B1) by reaction of 4- aminobenzenesulfonylamide with 4-hydroxyacetophenone which can used to synthesized two lines. The first introducing the preparation of pyrazoles [B4, B5] from ester [B2], which derived to acid hydrazide[B3] with hydrazine hydrate and final pyrazoles obtained by the reaction with diethylmalonate and acetylacetone. The second including prepared the new 1,3-oxazepine1,5-dione derivatives[B6,B7,B8] from adding different anhydrides to the base[B1] as a seven membered ring ; te

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Publication Date
Thu Jan 04 2018
Journal Name
International Journal Of Applied Pharmaceutics
FORMULATION AND IN VITRO EVALUATION OF BROMOCRIPTINE MESYLATE AS FAST DISSOLVING ORAL FILM
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Objective: The aim of this study was to formulate and in vitro evaluate fast dissolving oral film of practically insoluble bromocriptine mesylate to enhance its solubility and to improve its oral bioavailability by avoiding first pass effect as well as to produce an immediate release action of the drug from the film for an efficient management of diabetes mellitus type II in addition to an improvement of the patient compliance to this patient- friendly dosage form. Methods: The films were prepared by the solvent casting method using hydroxypropyl methylcellulose of grades (E3, E5, E15), polyvinyl alcohol (PVA), pectin and gelatin as film-forming polymers in addition to polyethene glycol 400 (PEG400), propylene glycol (PG) and glycerin were

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Publication Date
Thu Nov 01 2018
Journal Name
Journal Of Economics And Administrative Sciences
Marketing decisions as an intermediary variable of the nature of the relationship between Environmental Turbulence and marketing effectiveness exploratory study of Carrefour branches in Erbil Governorate
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The organizations, represented by its Management, are working hard in various ways to identify the environmental disturbances that occur in their environment and to investigate and follow up the movement of these disturbances and to respond to them through the decisions they make in an attempt to keep pace with the work and sustainability of their activities, including those decisions, marketing decisions taken by the environmental disturbulence in the market of the organization, the inability of these organizations to read the indicators of these disturbulence correctly displays their marketing effectiveness to vibration and decline in the negative.The current research is based on a fundamental problem that envi

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Publication Date
Wed Oct 01 2025
Journal Name
Journal Of Environmental Management
Induced electro-fenton process with a new electrochemical reactor design for tetracycline degradation
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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
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
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
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
Tue Dec 30 2025
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Optimum design and performance analysis of a gas lift system in the carbonate reservoir of Ahdab oil field
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   Gas lift is one of the most important artificial lift methods for increasing oil production, as wells often require this method after the reservoir's energy has decreased. In this research, an optimal gas lift system is designed for five horizontal wells in the Ahdab oil field, which suffers from low production. At the same time, water cut in some of these wells reaches 66%, while the productivity index is low in others, which makes the challenges clear, and a deep analysis is needed to find an optimal system. The Pipesim program is used to design the optimal gas lift system, which contains features that facilitate the implementation of the appropriate design and provide the ability to analyze and determine the optimal design v

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