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 investigation deals with the use of orange peel (OP) waste as adsorbent for removal of nitrate (NO3) from simulated wastewater. Orange peel prepared in two conditions dried at 60C° (OPD) and burning at 500 °C (OPB). The effect of pH: 2-10, contact time: 30- 180 min, sorbent weight: 0.5- 3.0 g were considered. The optimal pH value for NO3 adsorption was found to be 2.0 for both adsorbents. The equilibrium data were analyzed using Langmuir and Freundlich isotherm models. Freundlich model was found to fit the equilibrium data very well with high-correlation coefficient (R2). The adsorption kinetics was found to follow pseudo-second-order rate kinetic model, with a good correlation (R2
... Show MoreA new hetrocyclic liquid crystal compounds containing 1,3,4-oxadiazole with different substituted in para position (Bromo, Chloro, Nitro and Methyl) were synthesized and characterized by melting points, FTIR Spectroscopy and 1HNMR spectroscopy for [Cl-SR6] and [NO2-SR6] compounds. The liquid crystalline properties of the synthesized compounds were studied by using hot-stage polarizing optical microscopy (POM), so they determined the transition enthalpies and entropies by using differential scanning calorimetery (DSC). All of the compounds show mesomorphic properties. The compounds [Br-SR6], [Cl-SR6] and [NO2SR6] exhibit an enantiotropic dimorphism smectic (Sm) phase, while the compounds [MeSR6] showed nematic (N) phase throw cooli
... Show MoreThis work aims to see the positive association rules and negative association rules in the Apriori algorithm by using cosine correlation analysis. The default and the modified Association Rule Mining algorithm are implemented against the mushroom database to find out the difference of the results. The experimental results showed that the modified Association Rule Mining algorithm could generate negative association rules. The addition of cosine correlation analysis returns a smaller amount of association rules than the amounts of the default Association Rule Mining algorithm. From the top ten association rules, it can be seen that there are different rules between the default and the modified Apriori algorithm. The difference of the obta
... Show MoreA case of angiolymphoid hyperplasia with eosinophilia (ALH) is reported in a 42-year-old woman who developed multiple nodules behind the ear. Angiolymphoid hyperplasia with eosinophilia usually occurs on the head and neck of young adults and is more common in women than in men. Characteristic histologic features of ALH present in this case included proliferation of thick-walled blood vessels lined by prominent endothelial cells, infiltration of the interstitium by chronic inflammatory cells (mainly eosinophils), and presence of lymphoid follicles with germinal centers. The patient referred for surgeon for complete excision. in this context , cases previously described in the literature, and the differential diagnosis of ALH are discussed
... Show MoreThe development of new building materials, able of absorbing more energy is an active research area. Engineering Cementitious Composite (ECC) is a class of super-elastic fiberreinforced cement composites characterized by high ductility and tight crack width control. The use of bendable concrete produced from Portland Limestone Cement (PLC) may lead to an interest in new concrete mixes. Impact results of bendable concrete reinforced with steel mesh and polymer fibers will provide data for the use of this concrete in areas subject to impact loading. The experimental part consisted of compressive strength and impact resistance tests along with a result comparison with unreinforced concrete. Concrete samples, with dimensions of 100×
... Show MoreUncompleted Personality and it’s relation with Some Variables of the University Students
Coupling reaction of 2-amino benzoic acid with phenol gave the new bidentate azo ligand. The prepared ligand was identified by Microelemental Analysis, FT-IR and UV-Vis spectroscopic technique. Treatment of the prepared ligand with the following metal ions (CoII, NiII, CuII and ZnII) in aqueous ethanol with a 1:2 M:L ratio and at optimum pH, yielded a series of neutral complexes of the general formula [M(L)2]. The prepared complexes were characterized using flame atomic absorption, (C.H.N) Analysis, FT-IR and UV-Vis spectroscopic methods as well as magnetic susceptibility and conductivity measurements. The nature of the complexes formed were studied following the mole ratio and continuous variation methods, Beer's law obeyed over a concentr
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