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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 Jun 01 2007
Journal Name
Al-khwarizmi Engineering Journal
Correlation for fitting multicomponent vapor-liquid equilibria data and prediction of azeotropic behavior
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Correlation equations for expressing the boiling temperature as direct function of liquid composition have been tested successfully and applied for predicting azeotropic behavior of multicomponent mixtures and the kind of azeotrope (minimum, maximum and saddle type) using modified correlation of Gibbs-Konovalov theorem. Also, the binary and ternary azeotropic point have been detected experimentally using graphical determination on the basis of experimental binary and ternary vapor-liquid equilibrium data.

            In this study, isobaric vapor-liquid equilibrium for two ternary systems: “1-Propanol – Hexane – Benzene” and its binaries “1-Propanol –

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Publication Date
Fri Dec 30 2022
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Artificial Intelligent Models for Detection and Prediction of Lost Circulation Events: A Review
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Lost circulation or losses in drilling fluid is one of the most important problems in the oil and gas industry, and it appeared at the beginning of this industry, which caused many problems during the drilling process, which may lead to closing the well and stopping the drilling process. The drilling muds are relatively expensive, especially the muds that contain oil-based mud or that contain special additives, so it is not economically beneficial to waste and lose these muds. The treatment of drilling fluid losses is also somewhat expensive as a result of the wasted time that it caused, as well as the high cost of materials used in the treatment such as heavy materials, cement, and others. The best way to deal with drilling fluid losses

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Publication Date
Fri Dec 01 2023
Journal Name
Advances In Science And Technology Research Journal
Experimental Investigation and Fuzzy Based Prediction of Titanium Alloy Performance During Drilling Process
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Publication Date
Thu Jun 30 2022
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
DESIGN AND VALIDATION OF A LOW−COST WIRELESS ELECTROMYOGRAPHY SYSTEM : DESIGN AND VALIDATION OF A LOW−COST WIRELESS ELECTROMYOGRAPHY SYSTEM
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Electromyography (EMG) is being explored for evaluating muscle activity. For gait analysis, EMG needs to be small, lightweight, portable device, and with low power consumption. The proposed superficial EMG (sEMG) system is aimed to be used in rehabilitation centers and biomechanics laboratories for gait analysis in Iraq.

The system is built using MyoWare, which is controlled by using STM32F100 microcontroller. The sEMG signal is transferred via Bluetooth to the computer (about 30m range) for further processing. MATLAB is used for sEMG signal conditioning. The overall system cost (without computer) is about $80. The proposed system is validated using wired NORAXON EMG using the mean root mean squared metho

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Publication Date
Fri Apr 01 2022
Journal Name
Chemical Methodologies
Design, Synthesis of Imidazolone and Oxazepine Derivatives Bearing Imidazo (2, 1-b) Thiazole along with its Antimicrobial Activity
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A new methodology was applied to the synthesis of new imidazolones and oxyazepine derivatives containing imidazo thiazole fused rings. Starting with 5-(4-bromo phenyl) imidazo (2, 1-b) thiazole, which was synthesized using the standard procedure, the Carbaldehyed group was introduced at position 6 of 5-(4-bromo phenyl) imidazo (2, 1-b) thiazole. Then, this 6-carbaldehyed derivative was condensed with different substituted aromatic amines to afford new Schiff bases. The latter were cyclized into new oxazepine and imidazolone derivatives by using phthalic anhydride and glycine, respectively. These new derivatives were characterized by using FT-IR, 1HHNMR, and 13CNMR spectra, as well as examined (evaluated) for anti-bacterial and anti-fungal a

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Publication Date
Sun Jan 08 2023
Journal Name
Journal Of Planner And Development
Design bases for waste recycling rules in cities/ Baghdad, a case study"
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Waste is one of the most important problems affecting the city’s environment and its urban landscape, which results from the activities and activities of man and the natural environment. Its sources have varied between residential, commercial, industrial, medical and hazardous, and its spread in cities, on roads and on abandoned open lands, has led to significant negative effects and risks to human health and the environment.

  Therefore, there were serious attempts to deal with waste and follow sequential steps that formed a waste management system such as (collection, sorting, transport, then treatment and disposal). Preventing and reducing waste, then recycling and recovering by composting or burning, and ending with bu

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Publication Date
Sun Sep 01 2019
Journal Name
Baghdad Science Journal
Studies on Surface Morphology and Electrical Conductivity of PS Thin Films in Presence of Divalent Complexes
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       Optical properties and surface morphology of pure and doped Polystyrene films with different divalent metals of Zn, Cu and Sn and one concentration percentage have been studied. Measurements of UV-Vis spectrophotometer and AFM spectroscopy were determined. The absorbance, transmittance and reflectance spectrums were used to study different optical parameters such as absorption coefficient, refractive index, extinction coefficient and energy gap in the wavelengths rang 200-800nm. These parameters have increased in the presence of the metals. The change in the calculated values of energy gaps with doping metals content has been investigated in terms of PS matrix structural modification. The value of opt

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Publication Date
Wed Mar 29 2023
Journal Name
Materials
Prediction of the Bending Strength of a Composite Steel Beam–Slab Member Filled with Recycled Concrete
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This study investigated the structural behavior of a beam–slab member fabricated using a steel C-Purlins beam carrying a profile steel sheet slab covered by a dry board sheet filled with recycled aggregate concrete, called a CBPDS member. This concept was developed to reduce the cost and self-weight of the composite beam–slab system; it replaces the hot-rolled steel I-beam with a steel C-Purlins section, which is easier to fabricate and weighs less. For this purpose, six full-scale CBPDS specimens were tested under four-point static bending. This study investigated the effect of using double C-Purlins beams face-to-face as connected or separated sections and the effect of using concrete material that contains different recycled

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Publication Date
Sat Oct 12 2024
Journal Name
Biorxiv
The thermotolerant Arabian killifish,<i>Aphanius dispar</i>, as a novel infection model for human fungal pathogens
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Abstract<p><italic>Candida albicans</italic>: a fungal pathogen, can cause superficial and fatal infections in humans. An important virulence factor in<italic>C. albicans</italic>dissemination is the transformation from yeast to an invasive hyphal form, which is favoured at human body temperature. Zebrafish, a useful model for studying<italic>C. albicans</italic>infections, cannot survive at 37°C. Arabian killifish,<italic>Aphanius dispar</italic>, an emerging teleost model can tolerate temperatures up to 40 °C for up to 12 days (independent feeding time) allowing for longer analysis compared to zebrafish. This study introduces<italic>A. dispar</italic>as a th</p> ... Show More
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Publication Date
Wed Dec 05 2018
Journal Name
Italian Journal Of Gynaecology & Obstetrics
Prediction of Fetal Lung Maturity by Ultrasonic Thalamic Echogenicity and Ossification Centers of Fetal Femur and Tibia
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