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.
The efficiency evaluation of the railway lines performance is done through a set of indicators and criteria, the most important are transport density, the productivity of enrollee, passenger vehicle production, the productivity of freight wagon, and the productivity of locomotives. This study includes an attempt to calculate the most important of these indicators which transport density index from productivity during the four indicators, using artificial neural network technology. Two neural networks software are used in this study, (Simulnet) and (Neuframe), the results of second program has been adopted. Training results and test to the neural network data used in the study, which are obtained from the international in
... Show MoreBiodiesel production process was attracted more attention recently due to the surplus quantity of glycerol (G) as a byproduct from the process. Glycerol Utilization must take in to consideration to fix this issue also, to ensure biodiesel industry sustainability. Highly amount of Glycerol converted to more benefit material Glycerol carbonate (GC) was one of the most allurement compound derived from glycerol by transesterification of glycerol with dimethyl carbonate (DMC). Various parameters have highly impact on transesterification was investigated like catalyst loading (1-5) %wt., molar ratio of DMC: glycerol (5:1 – 1:1), reaction time (30 - 150) min and temperature (40 – 80) ᴼC. The Optimum glycerol carbonate yie
... Show MoreThe study included selection six species of the fungi related to Pleurotus genus were evaluated for their ability to production of Pleurotin, one of them, Pleurotus ostreatus (P.11) was isolated and identified in the present study. Pleurotin was extracted with screening by Thin Layer Chromatography (TLC) and quantification High Performance Liquid Chromatography (HPLC). Cytotoxicity of Pleurotin extracted from P. ostreatus (P.11) grown in different sugar sources (galactose, mannitol, sucrose, dextrose and lactose) liquid media was test against three selected cancer cell lines, CaSki, MCF-7 and A549 addition to Human Non Cancer Fibroblast Cell Line (MRC-5). Pleurotin of P. ostreatus (P.11) grown in galactose induced the significant highest
... Show MoreThis study investigates the possibility of removing ciprofloxacin (CIP) using three types of adsorbent based on green-prepared iron nanoparticles (Fe.NPs), copper nanoparticles (Cu. NPS), and silver nanoparticles (Ag. NPS) from synthesized aqueous solution. They were characterized using different analysis methods. According to the characterization findings, each prepared NPs has the shape of a sphere and with ranges in sizes from of 85, 47, and 32 nanometers and a surface area of 2.1913, 1.6562, and 1.2387 m2/g for Fe.NPs, Cu.NPs and Ag.NPs, respectively. The effects of various parameters such as pH, initial CIP concentration, temperature, NPs dosage, and time on CIP removal were investigated through batch experiments. The res
... Show MoreThe aim of this study was to know ( the impact of education differentiated strategy to modify the alternative developments of geographical concepts when students first grade average) .
To achieve the goal of this study , researcher relied on the experimental design of a partial set , the design is ( the experimental group with a control group of post-test ).
&nbs
... Show MorePots experiment was conducted at the greenhouse of botanical garden belong to Department of Biology, College of Education for Pure Science, Ibn-AL-Haithum, University of Baghdad, for growth season 2018-2019. The aim of the experiment was to study the effects of foliar application of a-tocopherol concentrations (0, 50, 100, 150, 200 mg.L-1) on growth parameters and the activity of some antioxidant enzymes of wheat plant irrigated with sodium chloride concentrations (0, 75, 150, 225) mM.L-1. Salinity reduced plant growth parameter, plant height, flag leaf area, flag leaf chlorophyll content and increased the activity of antioxidant enzymes, superoxide dismutase and peroxidase. Plant growth parameters were enhanced by foliar application of a-t
... Show MoreIn this work, spinel ferrites (NiCoFe2O4) were prepared as thin films by dc reactive dual-magnetron co-sputtering technique. Effects of some operation parameters, such as inter-electrode distance, and preparation conditions such as mixing ratio of argon and oxygen in the gas mixture, on the structural and spectroscopic characteristics of the prepared samples were studied. For samples prepared at inter-electrode distance of 5 cm, only one functional group of OH- was observed in the FTIR spectra as all bands belonging to the metal-oxygen vibration were observed. Similarly, the XRD results showed that decreasing the pressure of oxygen in the gas mixture lead to grow more crystal planes in the samples prepare
... Show MoreThis work investigates generating of pure phase Faujasite-type zeolite Y at the ranges chosen for this study via a static aging step in the absence of seeds synthesis. Nano-sized crystals may result when LUDOX AS-40 is used as a silica source for gel composition of range 6 and the crystallization step may be conducted for a period of 4 to 19 hr at 100 ⁰C. Moreover, large-crystals with high crystallinity pure phase Y zeolite can be obtained at hereinabove conditions but when hydrous sodium metasilicate is used as a silica source. The other selected ranges also offer pure phase Y zeolite at the same controlled conditions.
This work investigates generating of pure phase Faujasite-type zeolite Y at the ranges chosen for this study via a static aging step in the absence of seeds synthesis. Nano-sized crystals may result when LUDOX AS-40 is used as a silica source for gel composition of range 6 and the crystallization step may be conducted for a period of 4 to 19 hr at 100 ⁰C. Moreover, large-crystals with high crystallinity pure phase Y zeolite can be obtained at hereinabove conditions but when hydrous sodium metasilicate is used as a silica source. The other selected ranges also offer pure phase Y zeolite at the same controlled conditions.