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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 Feb 12 2022
Journal Name
Engineering, Technology & Applied Science Research
Prestressing Effects on Full Scale Deep Beams with Large Web Openings¨: An Experimental and Numerical Study
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Most studies on deep beams have been made with reinforced concrete deep beams, only a few studies investigate the response of prestressed deep beams, while, to the best of our knowledge, there is not a study that investigates the response of full scale (T-section) prestressed deep beams with large web openings. An experimental and numerical study was conducted in order to investigate the shear strength of ordinary reinforced and partially prestressed full scale (T-section) deep beams that contain large web openings in order to investigate the prestressing existence effects on the deep beam responses and to better understand the effects of prestressing locations and opening depth to beam depth ratio on the deep beam performance and b

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Publication Date
Wed Nov 27 2024
Journal Name
International Journal Of Integrated Engineering
Noise Modeling and Removal from Electrocardiogram Signals: A Study Using Wavelet Transform with Graphical User Interface
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The electrocardiogram (ECG) is the recording of the electrical potential of the heart versus time. The analysis of ECG signals has been widely used in cardiac pathology to detect heart disease. The ECGs are non-stationary signals which are often contaminated by different types of noises from different sources. In this study, simulated noise models were proposed for the power-line interference (PLI), electromyogram (EMG) noise, base line wander (BW), white Gaussian noise (WGN) and composite noise. For suppressing noises and extracting the efficient morphology of an ECG signal, various processing techniques have been recently proposed. In this paper, wavelet transform (WT) is performed for noisy ECG signals. The graphical user interface (GUI)

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Publication Date
Wed Nov 27 2024
Journal Name
International Journal Of Integrated Engineering
Noise Modeling and Removal from Electrocardiogram Signals: A Study Using Wavelet Transform with Graphical User Interface
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Publication Date
Fri Sep 01 2017
Journal Name
Iosr Journal Of Pharmacy And Biological Sciences(iosr-jpbs)
Histopathological study in the spleen of Albino Mice treated with glucosamine sulfate drug
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Publication Date
Thu Jan 22 2026
Journal Name
Journal Of Baghdad College Of Dentistry
The initial stability of dental implant with horizontal plate (An in vitro study)
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Background: The Initial (primary) stability is one of the factors that play an important role in the success of the dental implants. The purpose of this study was to evaluate the initial stability of dental implant with horizontal plate by using five analytical tests: insertion torque, removal torque, resonance frequency analysis, push-in test and pull-out test. Materials and methods: Two different lengths of dental implants (5mm and 10mm) were tested in this study; each dental implant was 4mm in diameter with a square threads shape of 1mm pitch and 0.5mm depth. The crestal area was 4.2mm diameter contained a right angle margin circumferential ring while the apical area was tapered with two self-tapping grooves. In this study, the initial s

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Publication Date
Thu Jun 30 2016
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Study the Efficiency of Drilling With Casing Operation in an Iraqi Oil Field
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Drilling with casing (DWC) can be considered as a modern drilling technique in which both of drilling and casing operations done in the same time by using the casing to transfer the hydraulic and mechanical power to the bit instead of traditional drilling string. To overcome oil well control, minimizing the total cost through enhancing drilling efficiency, drilling with casing was proposed as an enabling technology.

   Two surface sections (17 1/2 - and 12 1/4- inch) were drilled successfully in Rumaila oil field with  casing strings which reached 655m and 1524m measured depths respectively.

   By using DWC technique, the total drill/case phase time was reduced up to 20% comparing to conventional

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Publication Date
Wed Jul 03 2024
Journal Name
Al-rafidain Journal Of Medical Sciences ( Issn 2789-3219 )
Bioavailability of Bilastine Oral Self-nanoemulsion: Comparative Study with Commercial Formula in Rats
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Bilastine (BL) is a novel non-sedating second-generation antihistamine, and its bioavailability is about 60%. Objective: To compare the bioavailability of prepared oral self-nanoemulsions of BL (BL-SNE) with that of pure BL and marketed tablets. Methods: Four groups of Wistar rats were used in this study, each with six rats weighing between 200 and 250 g. They were treated orally using a a gavage tube. The groups were fed either with conventional tablets ("Alerbix®") after being ground and dispersed with deionized water (DIW), treated with BL-SNE or fed with pure BL powder suspension. The fourth group did not receive any medication. The concentration of BL in the rat’s plasma was measured using HPLC. We used Trandolapril as an an interna

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Publication Date
Fri Oct 01 2010
Journal Name
Iraqi Journal Of Community Medicine
Clinico-epidemiological and Histopathological Study of Syringoma in Iraqi Patients
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KE Sharquie, HA Hassan, AA Noaimi, IRAQI JOURNAL OF COMMUNITY MEDICINE, 2010

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Publication Date
Sat May 01 2021
Journal Name
Journal Of Physics: Conference Series
Investigation and Study of Photonic Current Rate in Bremsstrahlung process
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In this paper, we investigate and study quantum theoretical of quark-gluon interaction modeling in QGP matter formatted. In theoretical modeling, we can use a flavor number, strength coupling, critical energy Tc = 190 MeV, system energy (400-650)MeV, fugacity of quark and gluon, and photon energy in range of 1-10 GeV parameter to calculation and investigation spectrum of photon rate. We calculation and study the photon rate produced through bremsstrahlung processes from the stable QGP matter. The photon rate production from cg → dgy systems at bremsstrahlung processes are found to be increased with increased fugacity, decreased strength coupling, decreased the photons energy and temperature of system. The photons rate in cg → dgy is inc

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Publication Date
Thu Aug 17 2023
Journal Name
Journal Of Thermoplastic Composite Materials
Fabrication and characterization of PEKK nanocomposites: An in vitro study
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Although the number of implants has increased gradually and consistently over the years to around one million per year globally, there is still far more potential for advancement in the field of dental implantology which is typically growing quickly. This study investigates the effect of nanofiller reinforcement high-performance polymer matrix to enhance mechanical and physical characteristics. Calcium silicate (CS)/Polyetherketoneketone (PEKK) biomedical composite (G0 as a control group) is reinforced with different weight percentages (G1-G4) of tellurium dioxide nanoparticles (TeO2NPs) ( n = 5). This research uses ethanol as a binder for mixing various weight percentages (wt%) of TeO2NPs w

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