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 effects of nutrients and physical conditions on phytase production were investigated with a recently isolated strain of Aspergillus tubingensis SKA under solid state fermentation on wheat bran. The nutrient factors investigated included carbon source, nitrogen source, phosphate source and concentration, metal ions (salts) and the physical parameters investigated included inoculum size, pH, temperature and fermentation duration. Our investigations revealed that optimal productivity of phytase was achieved using wheat bran supplemented with: 1.5% glucose. 0.5% (NH4)2SO4, 0.1% sodium phytate. Additionally, optimal physical conditions were 1 × 105 spore/g substrate, initial pH of 5.0, temperature of fermentation 30˚C and fermentation dura
... Show MoreA new Turbidimetric method characterized by simplicity, accuracy and speed for determination of Hydronium ion by continuous flow injection analysis. The method was based on the formation of complex Zn3[Fe(CN)6] for Zinc(II) that was eluted by Hydronium ion from cation exchanger column with Potassium hexacyanoferrate(III) for the formation of a pale yellow precipitate and this precipitate was determined using homemade Linear Array Ayah-5SX1-T-1D continuous flow injection analyser. The optimum parameters were 2.7 mL.min-1 flow rate using H2O as a carrier stream, 1.7 mL.min-1 reagent stream, 110 L sample volume and open valve for the purge of the sample segment. Data treatment shows that linear range 0.01-0.1 mol.L-1 for each acids (HClO
... Show MoreThe Khabour reservoir, Ordovician, Lower Paleozoic, Akkas gas field which is considered one of the main sandstone reservoirs in the west of Iraq. Researchers face difficulties in recognizing sandstone reservoirs since they are virtually always tight and heterogeneous. This paper is associated with the geological modeling of a gas-bearing reservoir that containing condensate appears while production when bottom hole pressure declines below the dew point. By defining the lithology and evaluating the petrophysical parameters of this complicated reservoir, a geological model for the reservoir is being built by using CMG BUILDER software (GEM tool) to create a static model. The petrophysical properties of a reservoir were computed using
... Show MoreDesign and build a center basins new p-type four mirrors were studied its effect on all parameters evaluating the performance of the solar cell silicon in the absence of a cooling system is switched on and noted that the efficiency of the performance Hzzh cell increased from 11.94 to 21 without cooling either with cooling has increased the efficiency of the
A large number of natural or synthetic dyes have been removed from both national and international lists of permitted food colors because of their mutagenic or carcinogenic activity. Therefore, this study aimed to use the Random Amplified Polymorphic DNA-Based Polymerase Chain Reaction (RAPD-PCR) assay as a feasible method to evaluate the ability of some food colors as genotoxin-induced DNA damage and mutations. Lactiplantibacillus plantarum was used as a bioindicator to determine the genotoxic effects by RAPD-PCR using M13 primer after treatment with some synthetic dyes currently used as food color additives, including Sunset Yellow, Carmoisine, and Tartrazine. Besides qualitative analysis, the bioinformatic GelJ software was used for clus
... Show MoreThe research aims to identify the effect of teaching according to the augmented reality on the technique of the visual thinking skills among scientific fifth-grade students in a biology course. In order to achieve the goal of the research, the researcher adopted the experimental approach with the partial set of the two equal groups with the dimensional test of visual thinking skills, The research population represented all the scientific students of the fifth grade for morning government schools affiliated to the General Directorate of Education of Baghdad / Karkh II, alshakerin preparatory for boys was chosen intentionally, in which two groups were chosen for this study, one group is chosen randomly as the control group via lottery, whe
... Show MoreThis paper aimed to investigate the effect of the height-to-length ratio of unreinforced masonry (URM) walls when loaded by a vertical load. The finite element (FE) method was implemented for modeling and analysis of URM wall. In this paper, ABAQUS, FE software with implicit solver was used to model and analysis URM walls subjected to a vertical load. In order to ensure the validity of Detailed Micro Model (DMM) in predicting the behavior of URM walls under vertical load, the results of the proposed model are compared with experimental results. Load-displacement relationship of the proposed numerical model is found of a good agreement with that of the published experimental results. Evidence shows that load-displacement curve obtained fro
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