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.
This study thoroughly investigates the potential of niobium oxide (Nb2O5) thin films as UV-A photodetectors. The films were precisely fabricated using dc reactive magnetron sputtering on Si(100) and quartz substrates, maintaining a consistent power output of 50W while varying substrate temperatures. The dominant presence of hexagonal crystal structure Nb2O5 in the films was confirmed. An increased particle diameter at 150°C substrate temperature and a reduced Nb content at higher substrate temperatures were revealed. A distinct band gap with high UV sensitivity at 350 nm was determined. Remarkably, films sputtered using 50W displayed the highest photosensitivity at 514.89%. These outstanding optoelectronic properties highlight Nb2O5 thin f
... Show MoreNew Fe(II),Co(II),Ni(II),Cu(II) and Zn(II) Schiff base complexes which have the molar ratio 2:1 metal to ligand of the general formula [M2( L) X4] (where L=bis(2-methyl furfuraldene)-4-4`-methylene bis(cyclo-hexylamine) ) were prepared by the reaction of the metal salts with the ligand of Schiff base derived from the condensation of 2:1 molar ratio of 2-acetyl furan and 4-4`-methylene bis (cyclohexylamine). The complexes were characterized by elemental analysis using atomic absorption spectrophotometer ,molar conductance measurements, infrared, electronic spectra,and magnetic susceptibility measurement. These studies revealed binuclear omplexes. The metal(II) ion in these complexes have four coordination sites giving the most ex
... Show MoreThe study aims to reach a common point that achieves a balance between two interests, which are generally in conflict with the public interest and the interest of the individual owner of private property, by extrapolating the provisions of the constitutional judiciary that include the protection of private property, and this protection extends to every right of financial value and is not limited to a specific type, but It included everything that can be estimated with money, as ownership is no longer an advantage for the owner, but rather has become a right for him and a social function. The tax is imposed on what is derived from it, but if there is a need to prejudice it, the conditions, limits and restrictions expressly stipulated in the
... Show MoreNon-thermal or cold plasma create many reactive species and charged particles when brought into contact with plant extracts. The major constituents involve reactive oxygen species, reactive nitrogen species and plasma ultra-violets. These species can be used to synthesize biologically important nanoparticles. The current study addressed the effect of the green method-based preparation approach on the volumetric analysis of Zn nanoparticles. Under different operating conditions, the traditional thermal method and the microwave method as well as the plasma generation in dielectric barrier discharge reactor were adopted as a preparation approach in this study. The results generally show that the type of method used plays an important role in d
... Show MoreIn this study, the effect of fire flame on the punching shear strength of steel fiber reinforced concrete flat plates was experimentally investigated using nine half-scale specimens with dimensions of 1500×1500 mm and a total thickness of 100 mm. The main investigated variables comprised the steel fiber volume fraction 0, 1, and 1.5% and the burning steady state temperature 500 and 600 °C. The specimens were divided into three groups, each group consists of three specimens. The specimens in the first group were tested with no fire effect to be the reference specimens, while the others of the second and third groups were tested after being exposed to fire-flame effect. The adopted characteristics of the fire test were; (one hour) b
... Show MoreThe extraction of Eucalyptus oil from Iraqi Eucalyptus Camadulensis leaves was studded using water distillation methods. The amount of Eucalyptus oil has been determined in a variety of extraction temperature and agitation speed. The effect of water to Eucalyptus leaves (solvent to solid) ratio and particle size of Eucalyptus leaves has been studied in order to evaluate the amount of Eucalyptus oil. The optimum experimental condition for the Eucalyptus oil extraction was established as follows: 100˚C extraction temperature, 200 rpm agitation speed; 0.5 cm leave particle size and 6:1 ml: g amount of water to eucalyptus leaves Ratio.