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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
Sun Aug 01 2021
Journal Name
Journal Of Engineering Science And Technology
Green synthesis of iron nanoparticle using tea leave extract for removal ciprofloxacin (CIP) from aqueous medium
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The approach of green synthesis of bio-sorbent has become simple alternatives to chemical synths as they use for example plant extracts, plus green synthesis outperforms chemical methods because it is environmentally friendly besides has wide applications in environmental remediation. This paper investigates the removal of ciprofloxacin (CIP) using green tea nano zero-valent iron (GT-NZVI) in an aqueous solution. The synthesized GT-NZVI was categorized using SEM, AFM, BET, FTIR, and Zeta potentials techniques. The spherical nanoparticles were found to be nano zero-valent, with an average size of 85 nm and a surface area of 2.19m2/g. The results showed that the removal efficiency of ciprofloxacin depends on the initial pH (2.5-10),

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Publication Date
Sat Feb 01 2020
Journal Name
Physics Of Fluids
Modeling the effects of slip on dipole–wall collision problems using a lattice Boltzmann equation method
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We study the physics of flow due to the interaction between a viscous dipole and boundaries that permit slip. This includes partial and free slip, and interactions near corners. The problem is investigated by using a two relaxation time lattice Boltzmann equation with moment-based boundary conditions. Navier-slip conditions, which involve gradients of the velocity, are formulated and applied locally. The implementation of free-slip conditions with the moment-based approach is discussed. Collision angles of 0°, 30°, and 45° are investigated. Stable simulations are shown for Reynolds numbers between 625 and 10 000 and various slip lengths. Vorticity generation on the wall is shown to be affected by slip length, angle of incidence,

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Publication Date
Sun Oct 01 2023
Journal Name
Baghdad Science Journal
Gaussian Integer Solutions of the Diophantine Equation x^4+y^4=z^3 for x≠ y
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The investigation of determining solutions for the Diophantine equation  over the Gaussian integer ring for the specific case of  is discussed. The discussion includes various preliminary results later used to build the resolvent theory of the Diophantine equation studied. Our findings show the existence of infinitely many solutions. Since the analytical method used here is based on simple algebraic properties, it can be easily generalized to study the behavior and the conditions for the existence of solutions to other Diophantine equations, allowing a deeper understanding, even when no general solution is known.

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Publication Date
Thu Dec 26 2019
Journal Name
Bulletin Of The Iraq Natural History Museum (p-issn: 1017-8678 , E-issn: 2311-9799)
FIRST RECORD OF THE CELLAR SPIDER GENUS NITA HUBER & EL-HENNAWY, 2007 (ARANEAE, PHOLCIDAE) FROM IRAQ
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    The current study presents the cellar spiders genus Nita Huber & El-Hennawy, 2007 (Araneae, Pholcidae) as the first record for Iraq spider fauna, this genus represented by the species Nita elsaff Huber & El-Hennawy, 2007 were identified based on morphological characteristics and DNA sequence data. A short morphological description is also presented for cellar spiders listed in Iraq; including this species in addition to Artema Atlanta Walckenaer, 1837.

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Publication Date
Wed Dec 29 2021
Journal Name
Journal Of The College Of Education For Women
A Speech Acts Analysis of English COVID-19 News Headlines: مثنى نجيب المرسومي, جمعة قادر حسين
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News headlines are key elements in spreading news. They are unique texts written in a special language which enables readers understand the overall nature and importance of the topic. However, this special language causes difficulty for readers in understanding the headline. To illuminate this difficulty, it is argued that a pragmatic analysis from a speech act theory perspective is a plausible tool for a headline analysis. The main objective of the study is to pragmatically analyze the most frequently employed types of speech acts in the news headlines covering COVID-19 in Aljazeera English website. To this end, Bach and Harnish's (1979) Taxonomy of Speech Acts has been adopted to analyze the data. Thirty headlines have been collected f

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Publication Date
Thu Oct 29 2020
Journal Name
The 11th International Renewable Energy Congress (irec 2020)
Thermal efficiency Optimization of the evacuated tube solar water heater system by using mirror flat reflector
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In this paper a comparison of the experimental of evacuated tube solar water heater systems with and without mirror flat reflector. The aim of using the reflector to improve thermal efficiency, and the data gathered which are (temperature, solar irradiation and time) for three days were compared. the results from compared data the temperature lower increase in evacuated tube solar water heater system without reflector than the temperature increase in evacuated tube solar water heater system with reflector .The results show (53, 39, 35) % for three days respectively that the evacuated tube solar water heater system with reflector has higher thermal efficiencies than the results (47, 28, 30) % for three days respectively thermal efficiencies

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Publication Date
Fri Sep 15 2023
Journal Name
Journal Of Baghdad College Of Dentistry
The influence of lemongrass essential oil addition into heat cured acrylic resin against Candida albicans adhesion
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Background: For decades, the use of naturally accessible materials in treating human disease has been widespread. The goal of this study was to determine the anti-fungal effectiveness /of the lemongrass essential oil (LGEO) versus Candida albicans (C. albicans) adhesion to polymethylmethacrylate (PMMA) materials. Material and methods: LGEO's anti-fungal activity was tested against C. albicans adhesion using the following concentration of LGEO in PMMA monomer (2.5 vol. %, 5 vol. % LGEO) selected from the pilot study as the best two effective concentrations. A total of 40 specimens were fabricated for the candida adherence test and were subdivided into four equal groups: negative control 0 vol. % addition, experimental with 2.5 vol. % and

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Publication Date
Sat Dec 01 2012
Journal Name
Journal Of Economics And Administrative Sciences
Application of “LIML_LVR” method practically according to the general formula K-CLASS on suggestion simultaneous equation
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في هذا البحث نحاول تسليط الضوء على إحدى طرائق تقدير المعلمات الهيكلية لنماذج المعادلات الآنية الخطية والتي تزودنا بتقديرات متسقة تختلف أحيانا عن تلك التي نحصل عليها من أساليب الطرائق التقليدية الأخرى وفق الصيغة العامة لمقدرات K-CLASS. وهذه الطريقة تعرف بطريقة الإمكان الأعظم محدودة المعلومات "LIML" أو طريقة نسبة التباين الصغرى"LVR

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Publication Date
Sat Jan 01 2022
Journal Name
Journal Of Engineering
Efficient Energy Management for a Proposed Integrated Internet of Things-Electric Smart Meter (2IOT-ESM) System
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In this work, an efficient energy management (EEM) approach is proposed to merge IoT technology to enhance electric smart meters by working together to satisfy the best result of the electricity customer's consumption. This proposed system is called an integrated Internet of things for electrical smart meter (2IOT-ESM) architecture. The electric smart meter (ESM) is the first and most important technique used to measure the active power, current, and energy consumption for the house’s loads. At the same time, the effectiveness of this work includes equipping ESM with an additional storage capacity that ensures that the measurements are not lost in the event of a failure or sudden outage in WiFi network. Then then these

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Publication Date
Fri Sep 15 2023
Journal Name
Journal Of Baghdad University College Of Dentistry
Immunohistochemical evaluation for integrin binding sialoprotein on healing process of intrabony defect treated by bone sialoprotein
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