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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
Tue Oct 18 2022
Journal Name
Journal Of Research In Medical And Dental Science
Assessment of Salivary Macrophage Inflammatory Protein-1 Alpha Level in Different Stages of Periodontitis
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Assessment of Salivary Macrophage Inflammatory Protein-1 Alpha Level in Different Stages of Periodontitis, Riyam Muthanna Muhammed*, Hadeel Mazin Akram

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Publication Date
Tue Aug 23 2022
Journal Name
Frontiers In Energy Research
Evaluation of T-Shaped Fins With a Novel Layout for Improved Melting in a Triple-Tube Heat Storage System
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The effects of T-shaped fins on the improvement of phase change materials (PCM) melting are numerically investigated in vertical triple-tube storage containment. The PCM is held in the middle pipe of a triple-pipe heat exchanger while the heat transfer fluid flows through the internal and external pipes. The dimension effects of the T-shaped fins on the melting process of the PCM are investigated to determine the optimum case. Results indicate that while using T-shaped fins improves the melting performance of the PCM, the improvement potential is mainly governed by the fin’s body rather than the head. Hence, the proposed T-shaped fin did not noticeably improve melting at the bottom of the PCM domain; additionally, a flat fin is ad

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Publication Date
Tue Mar 01 2016
Journal Name
Journal Of Engineering
Dynamic Stability Analysis and Critical Speed of Rotor supported by a Worn Fluid film Journal Bearings
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In this paper, the effect of wear in the fluid film journal bearings on the dynamic stability of rotor bearing system has been studied depending on the development of new analytical equations for motion, instability threshold speed and steady state harmonic response for rotor with offset disc supported by worn journal bearings. Finite element method had been used for modeling the rotor bearing system. The analytical model is verified by comparing its results with that obtained numerically for a rotor supported on the short bearings. The analytical and numerical results showed good agreement with about 8.5% percentage error in the value of critical speed and about 3.5% percentage error in the value of harmonic response. T

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Publication Date
Tue Nov 01 2011
Journal Name
International Journal Of Mechanical And Materials Engineering
Simulation and design optimization of magneto rheological control valve
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Magneto-rheological (MR) Valve is one of the devices generally used to control the speed of Hydraulic actuator using MR fluid. The performance of valve depends on the magnetic circuit design. Present study deals with a new design of MR valve. The finite element analysis is carried out on this valve to optimize its design. The design of the magnetic circuit is accomplished by magnetic finite element software such as Finite Element Method Magnetic (FEMM). The Model dimensions of MR valve, material properties and the circuit properties of valve coil are taken into account. The results of analysis are presented in terms of magnetic strength and magnetic flux density. The valve can be operated with variable flow rate by varying the current. It i

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Scopus
Publication Date
Tue Feb 28 2017
Journal Name
Journal Of Engineering
Design and Implementation of Enhanced Smart Energy Metering System
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In this work, the design and implementation of a smart energy metering system has been developed. This system consists of two parts: billing center and a set of distributed smart energy meters. The function of smart energy meter is measuring and calculating the cost of consumed energy according to a multi-tariff scheme. This can be effectively solving the problem of stressing the electrical grid and rising consumer awareness. Moreover, smart energy meter decreases technical losses by improving power factor. The function of the billing center is to issue a consumer bill and contributes in locating the irregularities on the electrical grid (non-technical losses). Moreover, it sends the switch off command in case of the consumer bill is not

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Publication Date
Tue Mar 19 2019
Journal Name
Political Sciences Journal
Rules and steps The design of university research projects
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Research is a study conducted by a researcher or a group of researchers to uncover ambiguity, complete a knowledge, or define a relationship, Solve a problem, or answer a question by carefully investigating the comprehensive and in-depth examination of the evidence and evidence related to this knowledge, revealing a relationship, or solving a problem, or answering a question, to be a systematic, In evidence and evidence that reveal facts and general rules, relationships or solutions, in addition to providing knowledge Human rights are verifiable, tested and confirmed. The university research (graduate research, master's thesis, doctoral dissertation) is the most important type of research, and it is supposed to be the best one, since it

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Publication Date
Tue Dec 31 2019
Journal Name
Journal Of Engineering And Applied Sciences
Design and Implementation of Electronic Infrastructure for Academic Establishment
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Publication Date
Mon Jul 10 2023
Journal Name
Journal Of Engineering
Design and Implementation of Single-Phase Boost PFC Converter
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In this paper, a single-phase boost type ac-dc converter with power factor correction (PFC) technique is designed and implemented. A current mode control at a constant switching frequency is used as a control strategy for PFC converter. The PFC converter is a single-stage singleswitch boost converter that uses a current shaping technique to reshape the non-sinusoidal input current drawn by the bulky capacitor in the conventional rectifier. This technique should provide an input current with almost free-harmonics, comply with the IEC61000-3-2 limits, and a system operates with near unity power factor. The other function of the boost converter that should be
accomplished is to provide a regulated DC output voltage. The complete designed

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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
The Relations Of Design And The Role Of It Making The Idea For Fashion Design: فرات جمال العتابي
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Any design subject to a set of forces contributing to the establishment of relations working to strengthen the internal elements of the design; any imbalance in these elements can make a fragmented and weak design, thus preventing it from achieving the goal or performance. Poor performance can be attributed to various factors: the extent and function of the elements and principles in the design, realization of the idea, especially in fashion design.
Moreover, there are many aspects of a design that go into achieving the realization of the designer’s idea. The design utilizes a lot of stimulants by drawing attention to its design, which is consistent with the need for psychological and material individuals. In this research, we will

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Publication Date
Sun Jan 01 2023
Journal Name
Aip Conference Proceedings
Morphological and chemical study, with historical importance of Cucurbita pepo
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