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.
Nanotechnology is a continually expanding field for its uses and applications in multiple areas i.e. medicine, science, and engineering. Biosynthesis is straightforward, less-toxicity, and cost-effective technology. TiO2 NPs biosynthesis has attained consideration in recent decades. In this study, probiotic bacteria were isolated from cow’s raw milk samples, and then were identified by using the Vitek2 system; as Leuconostoc spp. included Leuconostoc mesenteroides subsp. mesenteroides (Leu.1), Leuconostoc mesenteroides subsp. cremoris (Leu.4), and Leuconostoc pseudomesenteroides (Leu.14). All Leuconostoc spp. isolates showed an ability for TiO2 NPs bio-production, after being incubated at anaerobic conditions (30 o C/ 24 h) in DeM
... Show MoreDeveloping smart city planning requires integrating various techniques, including geospatial techniques, building information models (BIM), information and communication technology (ICT), and artificial intelligence, for instance, three-dimensional (3D) building models, in enabling smart city applications. This study aims to comprehensively analyze the role and significance of geospatial techniques in smart city planning and implementation. The literature review encompasses (74) studies from diverse databases, examining relevant solutions and prototypes related to smart city planning. The focus highlights the requirements and preparation of geospatial techniques to support the transition to a smart city. The paper explores various aspects,
... Show MoreThe nanostructured MnO2 /carbon fiber (CF) composite electrode was prepared using the anodic electrodeposition process. The crystal structure and morphology of MnO2 particles were determined with X-ray diffraction and field-emission scanning electron microscopy. The electrosorptive properties of the prepared electrode were investigated in the removal of cadmium ions from aqueous solution, and the effect of pH, cell voltage, and ionic strength was optimized and modeled using the response surface methodology combined with Box–Behnken design. The results confirm that the optimum conditions to remove Cd(II) ions were: pH of 6.03, a voltage of 2.77 V, and NaCl concentration of 3 g/L. The experimental results showed a good fit for the Freundli
... Show MoreListening comprehension of Iraqi EFL college students are not given time for practice, and incorporate in the programme of the Department of English, therefore, students are not well-prepared to comprehend the spoken language also the Iraqi EFL College students are deficient in comprehending the spoken English. So, listening strategies require a larger amount of consistent practice. The present study aims at finding out the effect of teaching the proposed listening strategies programme on EFL university students' listening comprehension. The sample consists of 104 of 1st year college students at the Department of English Language, College of Education Ibn-Rushed for Humanities. The programme deals with the following strategies: summrazing-n
... Show MoreTillage appearance device is mechanical, electric-electronic design, getting Patent from the Central Organization for Standardization and Quality Control – Industrial Property Department - Ministry of Planning – The Republic of IRAQ under number Patent 3876 in 20 / 4 / 2014, calculates the number of clods per area by Tillage appearance device, This is done through the generation electrical impulses are sent to the controlled accurate calculates number clods required space and shows the result on the screen in order to see the tillage view per area. Three factor used in these experiment, first factor represents forward speed of tractor three levels (3.5, 4.5, and 5.5 km/h), second factor represent soil moisture content at two levels (14
... Show MoreDam break is series phenomenon that can result in fatal consequences and loss of properties. Unfortunately, the observed consequences can only be available after the dam breaks. Therefore, it is important to anticipate what will happen prior to dam break to issue suitable warning and locate the possible risk areas. This study attempts to simulate the case of dam break in Blue Nile at Roseires dam and see its consequences downstream. Roseires dam lies at a distance of 630 km south of Khartoum, Sennar dam lies at about 260 km downstream of Roseires dam. In this study hydraulic model is developed based of Hydraulic Engineering Centre (HEC), River Analysis System (RAS), and HEC- RAS. The HEC-RAS based model is calibrated and validated usi
... Show MoreAdsorption of lead ions from wastewater by native agricultural waste, precisely tea waste. After the activation and carbonization of tea waste, there was a substantial improvement in surface area and other physical characteristics which include density, bulk density, and porosity. FTIR analysis indicates that the functional groups in tea waste adsorbent are aromatic and carboxylic. It can be concluded that the tea waste could be a good sorbent for the removal of Lead ions from wastewater. Different dosages of the adsorbents were used in the batch studies. A random series of experiments indicated a removal degree efficiency of lead reaching (95 %) at 5 ppm optimum concentration, with adsorbents R2 =97.75% for tea. Three mo
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