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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 Aug 01 2020
Journal Name
Journal Of Engineering
Computation of Critical Submergence Depth to Avoid Surface Vortices at Vertical Pumps Intakes
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The pumping station became widely used in many fields. Free surface vortices at intakes of pumps are not favorable. It may cause noise, excessive vibration, damage to the pumping structure, reduction in efficiency and flow for hydro-turbines, etc. One of the important problems encountered during the pump intake design is the depth of submergence and other design parameters to avoid strong free-surface vortices formation. This study aims to compute the critical submergence depth with some geometrical and hydraulic limitations by using Computational Fluid Dynamic (CFD) package. The mathematical model was validated with a laboratory model that had been conducted. The model of three intake pipes was investigated under five d

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Publication Date
Tue Jun 01 2021
Journal Name
Jpras Open
The utility of a novel vacuum-assisted foreign body extraction technique from wounds
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Retained soft tissue foreign bodies following injuries are frequently seen in the Emergency and Plastic Surgery practice. The patients with such presentations require a watchful and detailed clinical as- sessment to overcome the anticipant possibility of missing them. However, the diagnosis based on the clinical evaluation is usually challenging and needs to be supported by imaging modalities that are suboptimal and may fail in identifying some types of foreign bodies. Owing to that, serious complications such as chronic pain, infection, and delayed wound healing can be faced that necessitate a prompt intervention to halt those detrimental consequences. The classical method of removal is a surgical exploration which is not free of risks.

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Publication Date
Fri Feb 26 2021
Journal Name
Life-cycle Civil Engineering: Innovation, Theory And Practice
Shear performance of a novel demountable connector for reusable steel-concrete composite structures
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A novel demountable shear connector is proposed to link a concrete slab to steel sections in a way that resulting steel-concrete composite floor is demountable, i.e. it can be easily dismantled at the end of its service life. The proposed connectors consist of two parts: the first part is a hollow steel tube with internal threads at its lower end. The second part is a compatible partially threaded bolted stud. After linking the stud to the steel section, the hollow steel tube can be fastened over the threaded stud, which create a complete demountable shear connector. The connector is suitable for use in both composite bridges and buildings, and using cast in-situ slabs, precast solid slabs, or hollow-core precast slabs. A series of push-off

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Publication Date
Sun Sep 15 2024
Journal Name
Iraqi Journal Of Pharmaceutical Sciences
Novel Candidate Single Nucleotide Polymorphisms of ERCC2 Gene that Influence Colorectal Cancer Susceptibility
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Colorectal cancer (CRC) is the most common gastrointestinal malignancy and one of the top ten common cancers worldwide with approximately 2 million cases. There are multiple risk factors that could lead to CRC emergence; of which are genetic polymorphisms. Excision repair cross-complementing group 2 (ERCC2) gene encodes for ERCC2 enzyme which plays a crucial role in maintaining genomic integrity by removing DNA adducts. Several studies suggested that there could be a link between genetic polymorphisms of ERCC2 gene and the risk of CRC development. Hence the present study aims to validate the relationship between the following ERCC2 single nucleotide polymorphisms (rs13181, rs149943175, rs530662943, and rs1799790) and CRC susceptibility. A t

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Publication Date
Thu Jan 01 2026
Journal Name
South African Journal Of Chemical Engineering
Photoelectrocatalytic degradation of tetracycline by a novel Gr /Ni-Sb-SnO2 photo-anode
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Publication Date
Thu Feb 01 2024
Journal Name
Baghdad Science Journal
Estimating concentration of toxic ions Arsenic in water by using Photonic Crystal Fiber based on Surface Plasmon Resonance (SPR)
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In this work, an enhanced Photonic Crystal Fiber (PCF) based on Surface Plasmon Resonance (SPR) sensor using a sided polished structure for the detection of toxic ions Arsenic in water was designed and implemented. The SPR curve can be obtained by polishing the side of the PCF after coating the Au film on the side of the polished area, the SPR curve can be obtained. The proposed sensor has a clear SPR effect, according to the findings of the experiments. The estimated signal to Noise Ratio (SNR), sensitivity (S), resolution (R), and Figures of merit (FOM) are approaching; the SNR is 0.0125, S is 11.11 μm/RIU, the resolution is 1.8x〖10〗^(-4), and the FOM is 13.88 for Single-mode Fiber- Photonic Crystal Fiber- single mode Fiber (SMF-P

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Publication Date
Mon Apr 01 2019
Journal Name
Biochem. Cell. Arch
Improvement the surface properties of metal valves used in agriculture engine by using CO<inf>2</inf> laser beam
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Publication Date
Tue Feb 01 2022
Journal Name
Baghdad Science Journal
Ghrelin and Leptin and Their Relations with Insulin Resistance in Diabetes Mellitus Type 2 Patients
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Ghrelin and leptin are hunger hormones related to type 2 diabetes mellitus (T2DM), and the pathogenesis of T2DM is the abnormality in insulin secretion and insulin resistance (IR). The aim of this study is to evaluate ghrelin and leptin concentrations in blood and to specify the relationship of these hormones as dependent variables with some biochemical and clinical measurements in T2DM patients. In this study, forty one T2DM and forty three non-diabetes mellitus (non-DM) subjects, aged between 40-60 years and with normal weight, were enrolled. Fasting serum ghrelin and leptin were estimated by enzyme-linked immunosorbent assay (ELISA). In our results ghrelin was significantly increased, and leptin was significantly decreased, in T2DM pa

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Publication Date
Fri Nov 01 2019
Journal Name
Sensors And Actuators B: Chemical
Sensor and sensor microtiterplate with expanded pH detection range and their use in real samples
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Publication Date
Mon Nov 10 2014
Journal Name
Advances In Language And Literary Studies
The Functions of Onomatopoeia in Modern English and Arabic Poetry: A Study in Selected Poems by Lawrence and al-Sayyab
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Onomatopoeia has always been a functional poetic device which enjoys a high sound significance in the poetry of many languages. In modern English and Arabic poetry alike, it proves to be vital and useful at different levels: musical, thematic and at the level of meaning. Still, the cultural difference looms large over the ways it is employed by the poets of each. The present paper investigates the employment of onomatopoeia in the poetry of D. H. Lawrence (1885-1930) and Badr Shakir al-Sayyab (1926-1964) who are chosen due to the importance they enjoy in modern English and Arabic poetry and the richness of their poems in onomatopoeias. The conclusions reached at are in a sense related to cultural differences which govern the use of onomato

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