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.
A fixed callus weight of 150 mg was induced from immature embryos of three bread wheat Triticum aestivum L. genotypes (Tamos 2, El-izz and Mutant 1) cultured on nutrient medium {MS) containing Polyethylene glycol (PEG-6000) supplemented with concentrations (0.0, 3.0, 6.0, 9.0 or 12.0%) to evaluate their tolerance to water stress. Cultures were incubated in darkness at temperature of 25?1 ?C. Callus fresh and dry weights were recorded and soluble Carbohydrate and the amino acid Proline concentrations were determined. Results showed that there were significant differences in studied parameters among bread wheat genotypes of which Tamos 2 was higher in callus average fresh and dry weights which gave 353.33 and 38.46 mg/cultured tube respecti
... Show MoreConditional logistic regression is often used to study the relationship between event outcomes and specific prognostic factors in order to application of logistic regression and utilizing its predictive capabilities into environmental studies. This research seeks to demonstrate a novel approach of implementing conditional logistic regression in environmental research through inference methods predicated on longitudinal data. Thus, statistical analysis of longitudinal data requires methods that can properly take into account the interdependence within-subjects for the response measurements. If this correlation ignored then inferences such as statistical tests and confidence intervals can be invalid largely.
Water quality planning relies on Biochemical Oxygen Demand BOD. BOD testing takes five days. The Particle Swarm Optimization (PSO) is increasingly used for water resource forecasting. This work designed a PSO technique for estimating everyday BOD at Al-Rustumiya wastewater treatment facility inlet. Al-Rustumiya wastewater treatment plant provided 702 plant-scale data sets during 2012-2022. The PSO model uses the daily data of the water quality parameters, including chemical oxygen demand (COD), chloride (Cl-), suspended solid (SS), total dissolved solids (TDS), and pH, to determine how each variable affects the daily incoming BOD. PSO and multiple linear regression (MLR) findings are compared, and their perfor
... Show MoreBackground: Diabetes mellitus consists of a group of diseases characterized by abnormally high blood glucose levels. Glycated haemoglobin (HbA1c) is a form of haemoglobin used to identify the average concentration of plasma glucose over prolonged periods of time. It is formed in a non-enzymatic pathway by normal exposure of hemoglobin to high levels of plasma glucose, The main alterations observed in the saliva of Type 1 diabetic patients are hyposalivation and alteration in its composition, particularly those related to the levels of glucose. The aim of the present study was to assess the effect of Glycated haemoglobin level on the level of salivary glucose which may have an effect on oral health condition. Materials and methods
... Show MoreThis study was conducted to test the effectiveness of Agaricus bisporus inoculums (spawn) in the ratio of (0.25, 0.5 and 1%) v/v to control Pythium aphanidermatum fungus the causal agent of damping- off disease of cucumber plant. results showed the ability of A. bisporus fungus to protect the seedlings from incidence by P. aphanidermatum . all treatments of edible fungus inoculums were significantly different from pathogen treatment after 15 day of planting and there was no significant difference found from control treatment (without pathogen) . the successful of A. bisporus was continued to protect the seedlings after 30 and 45 day after planting. The numbers of seedlings were (8, 7.25 & 7.25) respectively compared to 5.5 seedlings in con
... Show MoreCodes of red, green, and blue data (RGB) extracted from a lab-fabricated colorimeter device were used to build a proposed classifier with the objective of classifying colors of objects based on defined categories of fundamental colors. Primary, secondary, and tertiary colors namely red, green, orange, yellow, pink, purple, blue, brown, grey, white, and black, were employed in machine learning (ML) by applying an artificial neural network (ANN) algorithm using Python. The classifier, which was based on the ANN algorithm, required a definition of the mentioned eleven colors in the form of RGB codes in order to acquire the capability of classification. The software's capacity to forecast the color of the code that belongs to an object under de
... Show MoreThe - M ultiple mixing ratios of -transitions from levels of 56Fe populated in 56 56 Fe n n Fe ( , ) reactions are calculated by using const. S.T.M. This method has been used in other works [3,7] but with pure transition or with transitions that can be considered as pure transitions، in our work we used This method for mixed - transitions in addition to pure - transitions. The experimental angular distribution coefficients a2 was used from previous works [1] in order to calculet - values. It is clear from the results that the - values are in good agreement or consistent, within associated errors, with those reported previously [1]. The discrepancies that occur are due to inaccuracies existing in the expe
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