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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
Thu Jun 30 2011
Journal Name
Al-kindy College Medical Journal
Prevalence of clinically significant Hepatopulmonary Syndrome among Patients with Chronic Liver Disease and Portal Hypertension
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Background : The hepatopulmonary syndrome (HPS) is defined as the triad of liver disease, arterial deoxygenation, and pulmonary vascular dilatation. The reported prevalence of HPS in cirrhotic patients varies between 5% -17.5%.Objective : To estimate the prevalence of hepatopulmonary syndrome among patients with chronic liver disease and portal hypertension and to study the correlation between HPS and the severity of liver disease.Patients and methods : Thirty patients were studied for the presence of HPS using transthoracic contrast echocardiography for detection of pulmonary vasodilatation. Arterial oxygen saturation (SaO2) was determined in erect and supine position using a pulse oximeter , (SaO2 ≤ 92 % in supine position and/or a d

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Publication Date
Sat Jan 01 2022
Journal Name
Materials Today: Proceedings
Experimental and theoretical investigations of seepage reduction through zoned earth dam material with special core
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Publication Date
Fri Mar 01 2013
Journal Name
Journal Of Economics And Administrative Sciences
Integration The Cost Techniques with Balanced Scorecard for The Purposes of Measuring and Evaluating Performance
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The effective application of the method of measuring and evaluating performance according to the Balanced  Scorecard the need for an information system a comprehensive and integrated for internal and external environment, Which requires the need to develop accounting information system in general and cost management information systems to suit the particular requirements of the environment in terms of the development of modern methods of measurement to include the use of some methods that have proven effective in measuring and evaluating performance.

The research problem in need of management to develop methods of measuring and evaluating performance through the use of both financial measures and non

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Publication Date
Thu Jan 01 2015
Journal Name
Aip Conference Proceedings
Performance measurements of single server fuzzy queues with unreliable server using left and right method
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The fuzzy assignment models (FAMs) have been explored by various literature to access classical values, which are more precise in our real-life accomplishment. The novelty of this paper contributed positively to a unique application of pentagonal fuzzy numbers for the evaluation of FAMs. The new method namely Pascal's triangle graded mean (PT-GM) has presented a new algorithm in accessing the critical path to solve the assignment problems (AP) based on the fuzzy objective function of minimising total cost. The results obtained have been compared to the existing methods such as, the centroid formula (CF) and centroid formula integration (CFI). It has been demonstrated that operational efficiency of this conducted method is exquisitely develo

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Publication Date
Sat Mar 31 2018
Journal Name
Journal Of Engineering
Energy and Exergy Analysis of Dual Channel Solar Air Collector with Different Absorber Plates Geometry
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Flat-plate collector considers most common types of collectors, for ease of manufacturing and low price compared with other collectors. The main aim of the present work is to increase the efficiency of the collector, which can be achieved by improving the heat transfer and minimize heat loss experimentally. Five types of solar air collectors have been tested, which conventional channel with a smooth absorber plate (model I), dual channel with a smooth absorber plate (model II), dual channel with perforating “V” corrugated absorber plate (model III), dual channel with internal attached wire mesh (model Ⅳ), and dual channel with absorber sheet of transparent honeycomb, (model Ⅴ). The dual channel collector used for

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Publication Date
Fri Oct 20 2023
Journal Name
Baghdad Science Journal
Synthesis, Characterization , Thermal Studies and Antioxidant Activities of Transition Metal Complexes with Azo Dye ligand
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Diazotization reaction between 1-(2,4,6-Trihydroxy-phenyl)-ethanone and diazonium salts was carried out resulting in ligand 4-(3-Acetyl-2,4,6-trihydroxy-phenylazo)-N-(5-methyl-isoxazol-3-yl)-benzenesulfonamide, this in turn reacted with the next metal ions (V4+ , Cr3+ , Mn2+ and Cu2+) forming stable complexes with unique geometries such as (Octahedral for both Cr3+ , Mn2+ and Cu2+ ,squar pyramidal for V4+). The creation of such complexes was detected by employing spectroscopic means involving ultraviolet-visible which proved the obtained geometries, fourier transfer proved the formation of azo group and and the coordination with metal ion through it. Pyrolysis (TGA & DSC) studies proved the coordination of water residues with me

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Publication Date
Sun Jan 01 2023
Journal Name
Journal Of Medicine And Life
Effect of commercially pure titanium implant coated with calcium carbonate and nanohydroxyapatite mixture on osseointegration
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In this research, rabbit femurs were implanted with CP Ti screws coated with a combination of CaCO3 and nanohydroxyapatite, and the effect on osseointegration was assessed using histological and histomorphometric examination at 2 and 6 weeks. CaCO3 and nanohydroxyapatite were combined with the EPD to coat the surfaces of the CP Ti screws. The femurs of five male rabbits were implanted with coated and uncoated implant screws. Healing time was divided into two groups (2 and 6 weeks). After 2 and 6 weeks of implantation, the histological examination revealed an increase in the growth of bone cells for coated screws, and the histomorphometric analysis revealed an increase in the percentage of ne

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Publication Date
Sun Oct 01 2023
Journal Name
Egyptian Journal Of Immunology
Assessment of chemokines MIP-1α and MIP-1 βin Iraqi women with polycystic ovarian syndrome
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Polycystic ovary syndrome (PCOS) is reproductive, endocrine, and metabolic disorder affecting females. The pathology of PCOS is complicated and associated to chronic low-grade inflammation, this includes a disruption in pro-inflammatory factor production, leukocytosis, and endothelial cell dysfunction, also associated with high level of pro-inflammatory cytokines, chemokines and leukocyte count. In addition, PCOS is characterized by hormonal and immunological dysfunction. Inflammation of the ovary affects ovulation and induces or aggravates systemic inflammation. Macrophage inflammatory protein-1 (MIP-1), a pro-inflammatory chemokine, is crucial in the recruitment of inflammatory and immunological cells to the place of inflammation

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Publication Date
Sat Dec 01 2012
Journal Name
Journal Of Engineering
Nonlinear Finite Element Analysis of Steel Fiber Reinforced Concrete Deep Beams With and Without Opening
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This paper presents a nonlinear finite element modeling and analysis of steel fiber reinforced concrete (SFRC) deep beams with and without openings in web subjected to two- point loading. In this study, the beams were modeled using ANSYS nonlinear finite element
software. The percentage of steel fiber was varied from 0 to 1.0%.The influence of fiber content in the concrete deep beams has been studied by measuring the deflection of the deep beams at mid- span and marking the cracking patterns, compute the failure loads for each deep beam, and also study the shearing and first principal stresses for the deep beams with and without openings and with different steel fiber ratios. The above study indicates that the location of openings an

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Publication Date
Fri May 01 2020
Journal Name
Journal Of Engineering
Chemical and Thermal Investigation on Stability of Tanuma Formation Using Different Additives with Drilling Fluids
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Wellbore stability is considered as one of the most challenges during drilling wells due to the
reactivity of shale with drilling fluids. During drilling wells in North Rumaila, Tanuma shale is
represented as one of the most abnormal formations. Sloughing, caving, and cementing problems
as a result of the drilling fluid interaction with the formation are considered as the most important
problem during drilling wells. In this study, an attempt to solve this problem was done, by
improving the shale stability by adding additives to the drilling fluid. Water-based mud (WBM)
and polymer mud were used with different additives. Three concentrations 0.5, 1, 5 and 10 wt. %
for five types of additives (CaCl2, NaCl, Na2S

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