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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
Mon Apr 01 2019
Journal Name
Plant Archives
Surface epidermis of leaf and indumentum for five species of the genus Galium in Iraq
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The current investigation included study of leaf surface epidermis beside indumentum for the species Galium aparine L., G. ceratopodum Boiss, G. setaceum Lam., G. spurium L., and G. tricornatum Dandy, the study showed that paracytic type of stomatal complex is the only type occur in leaf. The indumentum compose of eglandular hairs vary in their apices, length and occurrence of different part of plant body

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Publication Date
Thu Feb 01 2024
Journal Name
Journal Of Engineering
Rutting Prediction of Asphalt Mixtures Containing Treated and Untreated Recycled Concrete Aggregate
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Rutting is a crucial element of the mechanical performance characteristics of asphalt mixtures, which was the primary target of this study. The task involved substituting various portions of virgin coarse aggregate with recycled concrete aggregate materials that had been treated or left untreated at rates ranging from 25 to 100%, with a constant increase of 25%. The treatment process of recycled concrete aggregate involved soaking in acetic acid, followed by a mechanical process for a short time inside a Los Angeles machine without the balls. This research utilized two primary tests: the standard Marshall test to identify the optimal asphalt contents and the volumetric characteristics of asphalt mixtures. The other one w

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Publication Date
Wed May 17 2023
Journal Name
International Journal Of Computational Intelligence Systems
Prediction of ROP Zones Using Deep Learning Algorithms and Voting Classifier Technique
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Abstract<p>Retinopathy of prematurity (ROP) can cause blindness in premature neonates. It is diagnosed when new blood vessels form abnormally in the retina. However, people at high risk of ROP might benefit significantly from early detection and treatment. Therefore, early diagnosis of ROP is vital in averting visual impairment. However, due to a lack of medical experience in detecting this condition, many people refuse treatment; this is especially troublesome given the rising cases of ROP. To deal with this problem, we trained three transfer learning models (VGG-19, ResNet-50, and EfficientNetB5) and a convolutional neural network (CNN) to identify the zones of ROP in preterm newborns. The dataset to train th</p> ... Show More
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Publication Date
Tue Apr 06 2021
Journal Name
Journal Of Polymers And The Environment
Novel Sorbent of Sand Coated with Humic Acid-Iron Oxide Nanoparticles for Elimination of Copper and Cadmium Ions from Contaminated Water
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Nanoparticles of humic acid and iron oxide were impregnated on the inert sand to produce sorbent for treating groundwater contained of cadmium and copper ions by technology of permeable reactive barrier (PRB). Sewage sludge was the source of the humic acid to prepare the coated sand by humic acid—iron oxide (CSHAIO) sorbent; so, this work is consistent with sustainable development. For 10 mg/L metal concentration, batch tests at speed of 200 rpm signified that the removal efficiencies are greater than 90% at sorbent dosage 0.25 g/ 50 mL, pH 6 and contact time 1 h. The kinetic data was well described by the Pseudo first-order model indicating that physicosorption is the predominant mechanism. The maximum adsorption capacities (qmax) were c

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Publication Date
Wed May 01 2024
Journal Name
Journal Of Drug Delivery Science And Technology
Antibacterial and wound healing performance of a novel electrospun nanofibers based on polymethyl-methacrylate/gelatin impregnated with different content of propolis
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Publication Date
Wed Nov 30 2022
Journal Name
Animal Biotechnology
A novel deleterious oxytocin variant is associated with the lower twinning ratio in Awassi ewes
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This study aimed to assess the possible association of oxytocin (OXT) gene with reproductive traits in two groups of Awassi ewes that differ in their reproductive potentials. Sheep were genotyped using PCR—single-stranded conformation polymorphism approach. Three genotypes were detected in exon 2, CC, CA, and AA, and a novel SNP was identified with a missense effect on oxytocin (c.188C > A → p.Arg55Leu). A significant (p < 0.01) association of p.Arg55Leu with the twinning rate was found as ewes with AA and CA genotypes exhibited, respectively a lower twinning ratio than those with the wild-type CC genotype. The deleterious impact of p.Arg55Leu was demonstrated by all in silico tools that were utilized to assess the effect of this varian

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Publication Date
Fri Jan 01 2016
Journal Name
Iraqi National Journal Of Chemistry
Novel Biomarker in Polycystic Ovary Syndrome (PCOS) Infertile Females With Diabetes Mellitus Prone to Atherosclerosis
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The study aimed to evaluate Glucagon-Like Peptide-1 levels in Polycystic ovary syndrome (PCOS) infertile female with Diabetes Mellitus (DM) and compare the results with control group, also, to find the correlation for GLP-1 with Luteinizing hormone (LH), Follicle stimulating hormone (FSH) and LH/FSH ratio that may be used in prediction atherosclerosis in these patients. The study included nineteen women with age ranged (30-40) years and BMI ranged between (30-35) Kg/m 2. Subjects were divided into two groups: group (1) consist of (45) females as a healthy control and group (2) consist of (45) infertile females with PCOS and DM as complication. Fasting serum glucose was determined by using commercial kits (Biolabo SA-France); LH, FSH, prolac

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Publication Date
Tue Dec 01 2015
Journal Name
Journal Of Engineering
Civilizations and Environmental Particulars of Place in Islamic Holy Thresholds in Iraq (Alkadhumain Holy Threshold as a case study)
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Islamic shrines architecture is one of the Islamic Architectural building types. It is called (Thresholds); (Atabat) in Arabic. Thoroughbred throughout the Islamic world from the east to west. In addition, it carries the style features and peculiarities of uniqueness from the rest of the types of Islamic architecture. By virtue of the particularity of its function as tomb for important person in Islamic history. Islamic shrines architecture has grown and evolved in started from the small shrines, and then taken to widen with the evolution of time in line with the value of the event and the rituals associated with it. Some of them to became centers of large cities of the largest in many parts of the Islamic world.

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Publication Date
Fri May 24 2024
Journal Name
Molecular Crystals And Liquid Crystals
Synthesis and liquid crystalline properties of novel series containing 5H-thiazolo[3,4-b][1, 3, 4]thiadiazole unit with schiff base and azo linkage
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Publication Date
Fri Jan 01 2016
Journal Name
Iraqi Journal Of Science
The Engineering Properties and Geochemical Relationship For The Volcaniclastic Rocks Of The Muqdadiya Formation In Hemrin Area, NE. IRAQ
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Volcaniclastic rocks of Al Muqdadiya Formation (Pliocene) in Injana area, southern Hemrin anticline, NE of Iraq, were studied ( petrographically, physically, mineralogically and geochemically , as well as the engineering properties) to assess the suitability of volcaniclastic rocks to use them in industry as refractories. The results show that the physical and engineering properties change with the temperature change. The bulk density and the specific gravity increase by increasing temperature while the apparent porosity, water sorption and the linear shrinkage decrease. On the other hand the compressive strength increase by increasing temperature. The volcaniclastics have very low thermal conductivi

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