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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
Wed Jul 01 2020
Journal Name
Ieee Transactions On Industrial Electronics
Finite-Time Continuous Terminal Sliding Mode Control of Servo Motor Systems
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In this article, a continuous terminal sliding mode control algorithm is proposed for servo motor systems. A novel full-order terminal sliding mode surface is proposed based on the bilimit homogeneous property, such that the sliding motion is finite-time stable independent of the system’s initial condition. A new continuous terminal sliding mode control algorithm is proposed to guarantee that the system states reach the sliding surface in finitetime. Not only the robustness is guaranteed by the proposed controller but also the continuity makes the control algorithm more suitable for the servo mechanical systems. Finally, a numerical example is presented to depict the advantages of the proposed control algorithm. An application in the rota

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Publication Date
Fri Jan 01 2016
Journal Name
Journal Of The American Pharmacists Association
Estimating the cost of unclaimed electronic prescriptions at an independent pharmacy
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Publication Date
Sun Sep 07 2008
Journal Name
Baghdad Science Journal
Variables Affecting Developments of Hydroxyapatite Coating by Using Electrophoretic Deposition Technique
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Electrophoretic Deposition (EPD) process offers various advantages like the fabrication of the ceramic coatings and bodies with dense packing, good sinterability and homogenous microstructure. The variables namely (applied potential, deposition time and sintering temperature) affected the development of hydroxyapatite (HAP) coatings. The coating weight and thickness were found to increase with the increase in applied potential or coating time. Sintering temperature was found to affect in change phases of the metal, furthermore the firing shrinkage of the HAP coating on a constraining metal substrate leads to serve cracking. XRD Characterization indicates the formation of a contamination free phase pure, and the optical micrographs show th

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Publication Date
Tue Sep 08 2020
Journal Name
Baghdad Science Journal
Matrix Form of Deriving High Order Schemes for the First Derivative
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For many problems in Physics and Computational Fluid Dynamics (CFD), providing an accurate approximation of derivatives is a challenging task. This paper presents a class of high order numerical schemes for approximating the first derivative. These approximations are derived based on solving a special system of equations with some unknown coefficients. The construction method provides numerous types of schemes with different orders of accuracy. The accuracy of each scheme is analyzed by using Fourier analysis, which illustrates the dispersion and dissipation of the scheme. The polynomial technique is used to verify the order of accuracy of the proposed schemes by obtaining the error terms. Dispersion and dissipation errors are calculated

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Publication Date
Wed Dec 30 2020
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Elimination of Congo Red Dyes From Aqueous Solution Using Eichhornia Crassipes
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   Water hyacinth (Eichhornia crassipes) is a free-floating plant, growing plentifully in the tropical water bodies. It is being speculated that the large biomass can be used in wastewater treatment, heavy steel and dye remediation, as a substrate for bioethanol and biogas production, electrical energy generation, industrial uses, human food and antioxidants, medicines, feed, agriculture, and sustainable improvement. In this work, the adsorption of Congo Red (CR) from aqueous solution onto EC biomass was investigated through a series of batch experiments. The effects of operating parameters such as pH (3-9), dosage (0.1-0.9 g. /100 ml), agitated velocity (100-300), size particle (88-353μm), temperature (10-50˚C), initial dye

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Publication Date
Thu Aug 01 2019
Journal Name
Iop Conference Series: Materials Science And Engineering
Effect of Embedment Depth on Raft Foundation Settlement Under Seismic Load
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Abstract<p>Dynamic loads highly influence soil properties and may cause real damage to structures and buildings. This article reports the experimental results from 24 tests to study the settlement of flexible and rigid raft foundation with different embedment depth rested on dense sandy soil. A small scale building model of dimension 200*200 mm and 320 mm in height was performed with reinforced concrete raft foundation of 10 mm thickness for flexible raft and 23 mm for rigid raft, The shaking table technique was used to simulate the seismic effect, the shaker was sat to give three different excitation frequencies 1,2,and3 Hz and displacement amplitude equal to 13 mm, the foundation was placed at</p> ... Show More
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Publication Date
Sat Jun 26 2021
Journal Name
Journal Of Engineering
Adsorption Desulfurization of Iraqi Light Naphtha Using Metals Modified Activated Carbon
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The study aims to evaluate the removal of sulfur content from Iraqi light naphtha produced in Al-Dora refinery by adsorption desulfurization DS technique using modified activated carbon MAC loaded with nickel Ni and copper Cu as single binary metals. The experiments were carried in a batch unit with various operating parameters;  MAC dosage, agitation speed, and a contact time of 300 min at constant initial sulfur concentration 155 ppm and temperature. The results showed higher DS% by AC/Ni-Cu (66.45)% at 500 rpm and 1 g dosage than DS (29.03)% by activated carbon AC, increasing MAC dosage, agitation speed, and contact time led to increasing DS% values.  The adsorption capacity of MAC results was recorded (16,

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Publication Date
Thu Dec 04 2025
Journal Name
Journal Of Nature And Science Of Medicine
Impact of Patients’ Education upon Reducing Psychological Distress during Diabetic Journey
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Abstract<sec> <title>Background and Objectives:

Diabetes distress (DD), an emotional burden that does not meet the diagnostic criteria for major depressive disorder, has gained attention in the diabetes literature. It was to evaluate the impact of diabetes education among psychological distress in type 2 diabetes patients.

Materials and Methods:

A cross-sectional study was conducted between November 1, 2024, and March 1, 2025, at the Endocrine and diabetes center in Baghdad City, Iraq, tar

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Publication Date
Fri Jan 31 2020
Journal Name
Sains Malaysiana
Adsorption of Para Nitro-phenol by Activated Carbon Produced from Alhagi
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Publication Date
Fri Sep 01 2023
Journal Name
Journal Of Environmental Management
Treatment of vegetable oil refinery wastewater by sequential electrocoagulation-electrooxidation process
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