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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 Mar 01 2015
Journal Name
Journal Of Engineering
Retrofitting of Reinforced Concrete Damaged Short Column Exposed to High Temperature
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Experimental research was carried out to investigate the performance of CFRP wrapping jackets used for retrofitting twelve square reinforced concrete (CR) column specimens damaged by exposure to fire flame, at different temperatures of  300, 500 and 700ºC, except for two specimens that were not burned. The specimens were then loaded axially till failure after gradual or sudden cooling. The specimens were divided into two groups containing two main reinforcement ratios, ρ= 0.0314 and ρ= 0.0542. This was followed by the retrofitting procedure that included wrapping all the specimens with two layers of CFRP fabric sheets. The test results of the retrofitted specimens showed that the fire damaged RC

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Publication Date
Sun Mar 03 2013
Journal Name
Baghdad Science Journal
Biotreatment of AL-KARAMA Teaching Hospital Wastewater Using Aerobic Packed Bed
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This study is aimed to use the aerobic packed bed in biotreatment of the wastewater which is discharge from AL-KARAMA teaching hospital in Baghdad. The performance of packed-bed treatment method was examined for elimination of the organic compounds from wastewater under aerobic conditions. In this research different parameters were studied. They were: inoculums concentration, circulation rate of wastewater through the bed, packing type and the temperature. Results showed that the system efficiently removed about 82% of the chemical oxygen demand (COD) and 80% of the Biological oxygen demand (BOD). Percent reduction in turbidity was about 92% and reduction in nitrate concentration was about 87%. It was found that best performance of the pack

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Publication Date
Sun Jun 05 2011
Journal Name
Baghdad Science Journal
Synthesized azodyes of 2-amino-1, 3, 4- thiadiazole - 5 - thiol
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Several azo dyes were synthesized through coupling reaetion of some substituted phenols and B.naphthol with diazonium salt of 2- amino-1,3-4- thiadiazol -5- thiol. All the synthesized compounds during this work were characterized using some speetral data (F.TIRand UV)andM.P . 2-[4 --Hydroxy napthyl-azo ] -1,3,4-Thiadiazol -5-Thiol • 2- [2-- hydroxy –4- NO2 – phenyl- azo]- 1,3,4 - Thiadiazol –5-Thiol. • 2- [3--Amino-4-Hydroxy phenyl –azo]-1,3,4 - Thiadiazol –5-Thiol. . • 2-[2--Amino-4-Hydroxy phenyl -azo]-1,3,4 - Thiadiazol –5-Thiol . • 2- [3--Amino-6- Hydroxy phenyl -azo]-1,3,4 - Thiadiazol –5-Thiol. • 2-[2-- Hydroxy- 5 – chloro – Pheny - azo]- 1,3,4 - Thiadiazol –5-Thiol . • 2- [4-- Hydroxy phenyl -azo] -1,

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Publication Date
Tue Dec 01 2020
Journal Name
Journal Of Engineering
Performance of 2- Link Robot by utilizing Adaptive Sliding Mode Controller
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The Sliding Mode Control (SMC) has been among powerful control techniques increasingly. Much attention is paid to both theoretical and practical aspects of disciplines due to their distinctive characteristics such as insensitivity to bounded matched uncertainties, reduction of the order of sliding equations of motion, decoupling mechanical systems design. In the current study, two-link robot performance in the Classical SMC is enhanced via Adaptive Sliding Mode Controller (ASMC) despite uncertainty, external disturbance, and coulomb friction. The key idea is abstracted as follows: switching gains are depressed to the low allowable values, resulting in decreased chattering motion and control's efforts of the two-link robo

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Publication Date
Sun Jul 09 2023
Journal Name
Journal Of Engineering
Iron Permeable Reactive Barrier for Removal of Lead from Contaminated Groundwater
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The possibility of using zero-valent iron as permeable reactive barrier in removing lead from a contaminated groundwater was investigated. In the batch tests, the effects of many parameters such as contact time between adsorbate and adsorbent (0-240 min), initial pH of the solution (4-8), sorbent dosage (1-12 g/100 mL), initial metal concentration (50-250 mg/L), and agitation speed
(0-250 rpm) were studied. The results proved that the best values of these parameters achieve the maximum removal efficiency of Pb+2 (=97%) were 2 hr, 5, 5 g/100 mL, 50 mg/L and 200 rpm respectively. The sorption data of Pb+2 ions on the zero-valent iron have been performed well by Langmuir isotherm model in compared with Freundlich model under the studied

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Publication Date
Thu Jan 30 2020
Journal Name
Journal Of Engineering
The The Optimum Reservoir Performance of Nahr Umr/Ratawi Oil Field
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Reservoir study has been developed in order to get a full interesting of the Nahr Umr formation in Ratawi oil field. Oil in place has been calculated for Nahr Umr which was 2981.37 MM BBL. Several runs have been performed to get matching between measured and calculated of oil production data and well test pressure. In order to get the optimum performance of Nahr Umr many strategies have been proposed in this study where vertical and horizontal wells were involved in addition to different production rates. The reservoir was first assumed to be developed with vertical wells only using production rate of (80000–125000) STB/day. The reservoir is also proposed to produce using horizontal wells besides vertical wells with pr

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Publication Date
Mon Oct 09 2023
Journal Name
2023 Ieee 34th International Symposium On Software Reliability Engineering Workshops (issrew)
Semantics-Based, Automated Preparation of Exploratory Data Analysis for Complex Systems
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Publication Date
Thu Jul 01 2021
Journal Name
Periodicals Of Engineering And Natural Sciences (pen)
A proposed encryption technique of different texts using circular link lists
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Publication Date
Sat Jan 01 2022
Journal Name
Materials Today: Proceedings
Studying the impact of condensate blockage on gas production: A review
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When the drawdown pressure amounts to a value below the dew point pressure, a minor droplet of condensate is shaped and accumulated in the close area of wellbore. As the accumulation happens, the saturation of the liquid will grow and a reduction in gas relative permeability will happen, therefore it will affect the productivity. Generally, condensate baking problem in gas wells is being deliberated and studied and numerous techniques have been suggested to solve the problem. The studying of condensate banking dynamics is essential to evaluate the productivity and behavior of the wells of the gas fields.

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Publication Date
Fri Apr 25 2025
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences (ihjpas)
Spectrophotometric Investigations for Simultaneous Analysis of Certain Antibacterial: A Brief Review
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Antibacterial substances belong to a group of compounds that attack dangerous microorganisms. Therefore, killing bacteria or reducing their metabolic activity will lessen their adverse effects on a biological system. They originated from either synthetic materials, microbes, or mold. Many of these medications treat the gram-negative bacteria from the critical precedence group, such as pseudomonas, carbapenem-resistant acinetobacter, and enterobacterales. This study aims to investigate the simultaneous analysis of specific antibacterial spectrophotometrically. The WHO maintains this list of priority infections with antibiotic resistance. Drug combinations in single dosage forms are becoming increasingly popular in the pharmaceutical industry

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