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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
Fri Dec 01 2023
Journal Name
Case Studies In Chemical And Environmental Engineering
Kinetic modeling of a solar photo-electro-Fenton process for treating petroleum refinery wastewater
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Publication Date
Sun Jan 01 2023
Journal Name
Corporate Governance And Organizational Behavior Review
Impact of the electronic internal auditing based on IT governance to reduce auditing risk
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This paper analysed the effect of electronic internal auditing (EIA) based on the Control Objectives for Information and Related Technologies (COBIT) framework. Organisations must implement an up-to-date accounting information system (AIS) capable of meeting their auditing requirements. Electronic audit risk (compliance assessment, control assurance, and risk assessment) is a development by Weidenmier and Ramamoorti (2006) to improve AIS. In order to fulfil the study’s objectives, a questionnaire was prepared and distributed to a sample comprising 120 employees. The employees were financial managers, internal auditors, and workers involved in the company’s information security departments in the General Company for Electricity D

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Publication Date
Mon Sep 30 2024
Journal Name
Journal Of Obstetrics, Gynecology And Cancer Research
Effect of a Nutritional Education Program on Mother Knowledge Regarding Their Children Nutritional Status
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Publication Date
Wed Dec 27 2023
Journal Name
Biomed Research International
Efficacy of Autogenous Dentin Biomaterial on Alveolar Ridge Preservation: A Randomized Controlled Clinical Trial
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Background. After tooth extraction, alveolar bone resorption is inevitable. This clinical phenomenon challenges dental surgeons aiming to restore esthetic and function. Alveolar ridge preservation can be applied to minimize dimensional changes with a new socket grafting material, an autogenous dentin graft, produced by mechanically and chemically processing natural teeth. This study assessed the safety and efficacy of using autogenous dentin biomaterial in alveolar ridge preservation. Materials and Methods. Patients with nonrestorable maxillary anterior teeth bounded by natural sound teeth were included in this study. After a detailed clinical and tomographic examination, eligible participants were randomly allocated into two groups

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Publication Date
Thu Dec 14 2023
Journal Name
Iete Journal Of Research
Performance Enhancement of VLC-NOMA Employing Beamforming Function based vehicle-to-multivehicle Communication system
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Publication Date
Thu May 18 2023
Journal Name
Journal Of Engineering
Bearing Capacity of Shallow Footing on Compacted Filling Dune Sand Over Reinforced Gypseous Soil
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Existence of these soils, sometimes with high gypsum content, caused difficult problems to the buildings and strategic projects due to dissolution and leaching of gypsum by the action of waterflow through soil mass. In this research, a new technique is adopted to investigate the performance of replacement and geosynthetic reinforcement materials to improve the gypseous soil behavior through experimential set up manufactured loaclally specially for this work. A series of tests were carried out using steel container (600*600*500) mm. A square footing (100*100) mm was placed at the center of the top surface of the bed soil. The results showed that the most effective thickness for the dune sand layer with geotextile at the interface, within

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Publication Date
Wed Jan 01 2020
Journal Name
International Journal Of Computing
Twitter Location-Based Data: Evaluating the Methods of Data Collection Provided by Twitter Api
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Twitter data analysis is an emerging field of research that utilizes data collected from Twitter to address many issues such as disaster response, sentiment analysis, and demographic studies. The success of data analysis relies on collecting accurate and representative data of the studied group or phenomena to get the best results. Various twitter analysis applications rely on collecting the locations of the users sending the tweets, but this information is not always available. There are several attempts at estimating location based aspects of a tweet. However, there is a lack of attempts on investigating the data collection methods that are focused on location. In this paper, we investigate the two methods for obtaining location-based dat

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Publication Date
Wed Jan 08 2020
Journal Name
International Journal Of Advanced Science And Technology
The local stability of an eco-epidemiological model involving a harvesting on predator population
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In this paper a prey - predator model with harvesting on predator species with infectious disease in prey population only has been proposed and analyzed. Further, in this model, Holling type-IV functional response for the predation of susceptible prey and Lotka-Volterra functional response for the predation of infected prey as well as linear incidence rate for describing the transition of disease are used. Our aim is to study the effect of harvesting and disease on the dynamics of this model.

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Publication Date
Tue Jan 01 2019
Journal Name
Journal Of Colloid And Interface Science
Organic acid concentration thresholds for ageing of carbonate minerals: Implications for CO2 trapping/storage
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Hypothesis CO2 geological storage (CGS) involves different mechanisms which can store millions of tonnes of CO2 per year in depleted hydrocarbon reservoirs and deep saline aquifers. But their storage capacity is influenced by the presence of different carboxylic compounds in the reservoir. These molecules strongly affect the water wetness of the rock, which has a dramatic impact on storage capacities and containment security. However, precise understanding of how these carboxylic acids influence the rock’s CO2-wettability is lacking. Experiments We thus systematically analysed these relationships as a function of pressure, temperature, storage depth and organic acid concentrations. A particular focus was on identifying organic acid conce

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Publication Date
Mon Sep 23 2019
Journal Name
Civil Engineering Journal
Energy Absorption Evaluation of CFRP-Strengthened Two-Spans Reinforced Concrete Beams under Pure Torsion
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For more than a decade, externally bonded carbon fiber reinforced polymer (CFRP) composites successfully utilized in retrofitting reinforced concrete structural elements. The function of CFRP reinforcement in increasing the ductility of reinforced concrete (RC) beam is essential in such members. Flexural and shear behaviors, ductility, and confinement were the main studied properties that used the CFRP as a strengthening material. However, limited attention has been paid to investigate the energy absorption of torsion strengthening of concrete members, especially two-span concrete beams. Hence, the target of this work is to investigate the effectiveness of CFRP-strengthening technique with regard to energy absorption of two-span RC

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