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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 Jun 20 2020
Journal Name
International Journal Of Pharmaceutical Research
Synthesis , Physicochemical Studies and biological estimation of new mixed ligand complexes from hetrocyclic compounds
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The purpose of this research is to synthesize a new mixed ligand Schiff base complexes of Co(II),Ni(II),Cu(II), Zn(II), Cd(II), and Hg(II),which are formulated from the Schiff base (L) that resulted from orthophathalaldehyde (2-PA) with 4-chloroaniline(4-NA). Diagnosis of prepared Ligand and its complexes is done by spectral methods as 1H–NMR, mass spectrometer, FTIR, UV-Vis, molar conductance, elemental microanalyses, atomic absoption and magnetic susceptibility. The analytical studyofall new complexes has shown octahedral geometries. Organic performance study of ligand Schiff base and its complexes reveals different activities agansit four types of bactria; two gram (+) and two gram (-) .

Publication Date
Thu Dec 29 2016
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Solvent Extraction of Phenolic Compounds and Determination Total Phenolic Content from Teucrium Polium Plant
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       A direct solvent extraction was used for the determination of phenolic compounds from Teucrium polium . Methanol, ethanol, iso-propanol, butanol and D.W  were used as an extractants and study  the affecting extraction factors including : the type and solvent concentration, temperature, extraction time and number of batch extraction, by  using Folin-ciocalteu method to determine the Total Phenolic Content (TPC) and measurement of the absorbance at λmax 765nm. The accuracy and precision of this method were determined by preparing laboratory samples of Gallic acid , the results showed relative errors ranging from ±0.5 – 1.49 % and the standard deviation equal to 1.2

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Publication Date
Fri Jan 20 2023
Journal Name
Bionatura
Impact of inflammatory markers, dread diseases and cycle threshold (Ct) Values in COVID-19 progression. Revis Bionatura 2023; 8 (1) 33
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Publication Date
Tue Jul 01 2008
Journal Name
Arabian Journal Of Geosciences
Sub-surface geometry of Ar Rika and Ruwah faults from gravity and magnetic surveys
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Publication Date
Mon Jun 01 2020
Journal Name
Al-khwarizmi Engineering Journal
Analysis of Different Hand and Finger Grip Patterns using Surface Electromyography and Hand Dynamometry
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Recording an Electromyogram (EMG) signal is essential for diagnostic procedures like muscle health assessment and motor neurons control. The EMG signals have been used as a source of control for powered prosthetics to support people to accomplish their activities of daily living (ADLs). This work deals with studying different types of hand grips and finding their relationship with EMG activity. Five subjects carried out four functional movements (fine pinch, tripod grip and grip with the middle and thumb finger, as well as the power grip). Hand dynamometer has been used to record the EMG activity from three muscles namely; Flexor Carpi Radialis (FCR), Flexor Digitorum Superficialis (FDS), and Abductor Pollicis Brevis (ABP) with different

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Publication Date
Wed Jun 01 2016
Journal Name
Journal Of Engineering
Passive Design Strategies to Enhance Natural Ventilation in Buildings "Election of Passive Design Strategies to Achieve Natural Ventilation in Iraqi Urban Environment with Hot Arid Climate"
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The natural ventilation in buildings is one of effective strategies for achieving energy efficiency in buildings by employing methods and ways of passive design, as well as its efficiency in providing high ranges of thermal comfort for occupants in buildings and raises their productivity. Because the concept of natural ventilation for many people confined to achieve through the windows and openings only, become necessary to provide this research to demonstrate the various passive design strategies for natural ventilation. Then, research problem: Insufficient knowledge about the importance and mechanism of the application of passive design strategies for natural ventilation in buildings. The research objective is: Analysis of passive desi

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Publication Date
Tue Nov 21 2023
Journal Name
Pharmacia
A comparative study of oral diacerein and transdermal diacerein as Novasomal gel in a model of MIA induced Osteoarthritis in rats
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Background: Osteoarthritis is a chronic pathology of the joints causing disability and morbidity. Diacerein is a disease-modifying agent indicated for osteoarthritis management with enhanced performance and have much lower side effects profile than conventional non-steroidal anti-inflammatory drugs. Oral administration of Diacerein is associated with a laxative effect, thus causing treatment discontinuation. Aim: This study aimed to evaluate the activity of Diacerein novasome-based transdermal gel compared with standard oral treatment in the management of induced osteoarthritis in a rat model. Materials and methods: A single intra-articular injection of monosodium iodoacetate was administered to the left knee joint, resulting in the develop

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Publication Date
Sun Feb 10 2019
Journal Name
Journal Of The College Of Education For Women
Woman’s Identity Crisis in the Clash of Cultures: A Study of Betool Khedairi’s Novel: A Sky So close
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This paper is an attempt to clarify the impact of Postcolonialism, one of the most
challenging fields of study that has emerged in recent years, on representations of women in
once-colonised countries and in Western locations. It discusses the influence of cultural
differences on the status and identity of a woman who experience ‗multiculturalism‘. The
study is an analytical reading of a contemporary novel written by the Iraqi writer Betool Al-
Kudairi. The emphasis lies on the clash between two different cultures and traditions
represented by the British mother and the Iraqi father and its effect on the life and identity of
the protagonist. The main focus is on idea of ‗hybrid identity‘ and the absence of th

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Publication Date
Fri Jun 27 2025
Journal Name
Journal Of Baghdad College Of Dentistry
The effect of glass flakes reinforcement on the surface hardness and surface roughness of heat-cured poly (methyl methacrylate) denture base material
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Background: Heat-cured poly (methyl methacrylate) the principal material for the fabrication of denture base have a relatively poor mechanical properties. The aim of this study was to investigate the effect of glass flakes used as reinforcement on the surface hardness and surface roughness of the heat-processed acrylic resin material. Material and method: Glass flakes (product code: GF002) pretreated with silane coupling agent were added to Triplex® denture base powder using different concentrations. A total of 100 specimens of similar dimensions (65 x 10 x 2.5) mm were prepared, subdivided into 2 main groups of 50 specimens for each of the study tests. Ten specimens for the control group and 40 specimens for each of the experimental gro

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Publication Date
Sun Mar 02 2014
Journal Name
Baghdad Science Journal
Evaluation to the level of some inflammatory markers in hypothyroid insulin resistant patients
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Hypothyroidism is a condition in which thyroid hormones levels decreased in the blood. These hormones are necessary for energy production and body viability. In many occasions this condition is accompanied or followed by different metabolic disorders. The current study is conducted in the "Specialized center for endocrinology and diabetes" and carried on 70 hypothyroid patients and 60 randomly chosen individuals with normal thyroid function .Both groups were submitted to laboratory tests to evaluate thyroid function (T3,T4.TSH). The study involved evaluation of the relationship between hypothyroidism and insulin resistance (IR) . Health problem related to many diseases , became common lately. Insulin resistance diagnosed through

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