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.
Oriental wasps are scavengers, and they have also represented an enormous issue for beekeepers, they destroy beehives and reduce the flight of bees. In addition, the sting of hornets may cause medical problems, which differ according to the response of the individuals, including severe sensitivity, swelling, and slight pain. This study provides the first molecular phylogeny of the oriental wasp
The most universal and basic damages caused by an earthquakes are buildings damage and human casualties. A simplified method, the RADIUS 99 Tool is used to calculate seismic intensity (shaking) distribution, buildings damage, number of casualties and lifelines damage, due to assumed earthquake scenario. In this study, Al - Kadhmiya sector in Baghdad city was chosen for assessing seismic risk, for this purpose, this area was divided into mesh of 1*1 km2 cell size, and a scenario of (Manjil) earthquake (that struck Iran in 1990) was utilized with following earthquake magnitudes (5 and 7), with epicenter distance (3, 10 and 100 km), and depths (2 and 5 km). It was found that, the best soil types for constructions are those with medium and h
... Show MoreDue to the deliberate disposal of industrial waste, a great amount of petroleum hydrocarbons pollute the soil and aquatic environments. Bioremediation that depends on the microorganisms in the removal of pollutants is more efficient and cost-effective technology. In this study, five rhizobacteria were isolated from Phragmites australis roots and exposed to real wastewater from Al-Daura refinery with 70 mg/L total petroleum hydrocarbons (TPH) concentration. The five selected rhizobacteria were examined in a biodegradation test for seven days to remove TPH. The results showed that 80% TPH degradation as the maximum value by Sphingomonas Paucimobilis as identified with Vitek® 2 Compact (France).
The concrete industry consumes millions of tons of aggregate comprising of natural sands and gravels, each year. In recent years there has been an increasing trend towards using recycled aggregate to save natural resources and to produce lightweight concrete. This study investigates the possibility of using waste plastic as one of the components of lead-acid batteries to replace the fine aggregate by 50 and 70% by volume of concrete masonry units. Compared to the reference concrete mix, results demonstrated that a reduction of approximately 32.5% to 39.6% in the density for replacement of 50% to 70% respectively. At 28 days curing age, the compressive strength was decreased while the water absorption increased by increas
... Show MoreThe international humanitarian law found the special rules to protect women meanwhile the armed conflicts whether international or non-international. These rules are adopted for woman because of two reasons : that she is from civilians and on the other hand that her special constitution demands a special protection. The international community's attention of women is increased as a result of the tragic situation that faced women around the world especially in the Middle East and particularly in Iraq during the American-British war and ISIS period, these two periods sort many negative effects that reach women such as captivity, slavery, sexual enslavement and rape women especially Yazidis and Christians....
Original Research Paper Mathematics 1-Introduction : In the light of the progress and rapid development of the applications of research in applications fields, the need to rely on scientific tools and cleaner for data processing has become a prominent role in the resolution of decisions in industrial and service institutions according to the real need of these methods to make them scientific methods to solve the problem Making decisions for the purpose of making the departments succeed in performing their planning and executive tasks. Therefore, we found it necessary to know the transport model in general and to use statistical methods to reach the optimal solution with the lowest possible costs in particular. And you know The Transportatio
... Show MoreUltrasound has been used as a diagnostic modality for many intraocular diseases, due its safety, low cost, real time and wide availability. Unfortunately, ultrasound images suffer from speckle artifact that are tissue dependent. In this work, we will offer a method to reduce speckle noise and improve ultrasound image to raise the human diagnostic performance. This method combined undecimated wavelet transform with a wavelet coefficient mapping function: where UDWT used to eliminate the noise and a wavelet coefficient mapping function used to enhance the contrast of denoised images obtained from the first component. This methods can be used not only as a means for improving visual quality of medical images but also as a preprocessing
... Show MoreAbstract Background: This in-vitro study was to evaluated bitewing radiograph and tactile examination for detection secondary caries adjacent to amalgam restorations. Material and method: Sixty primary extracted molars with class I and class II amalgam restorations were selected from children, and examined by bitewing radiographs were taken by using film holders and interpreted on a backlit screen without magnification. Then, we used tactile examination with blunt probe. Result: The result of this study showed that the best cut-off points for the sample were found by a Receiver Operator Characteristic (ROC) analysis, and the area under the ROC curve and the sensitivity, specificity and accuracy of the techniques were calculated for enamel (
... Show MoreFurfural is a toxic aromatic aldehyde that can cause a severe environmental problem especially the wastewater drown from petroleum refinery units. In the present work, a useless by-product from local furniture manufacturing industry; sawdust was used as raw material for the preparation of activated carbon which is chemically activated with phosphoric acid. The effect of adsorption variables which include initial pH of solution (2-9), agitation speed (50-250) rpm, agitation time (15-120) min, initial concentration of furfural (50-250) ppm, and amount of adsorbent material (0.5-2.5) g for the three adsorbents used (prepared activated carbon, commercial activated carbon and raw sawdust) were investigated in a batch process
... Show MoreIn a survey of the crabronid fauna of Iraq during June to October 2022; 9species belonging to the genus