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 fractional free volume (Fh) in polystyrene (PS) as a function of neutron -irradiation dose has been measured, using positron annihilation lifetime (PAL) method. The results show that Fh values decreased with increasing n-irradiation dose up to a total dose of 501.03× 10-2 Gy.
A percentage reduction of 2.14 in Fh values is noticed after the initial n-dose corresponding to a percentage reduction in the free volume equal to 42.14/Gy.
The total n-dose induces a percentage reduction of 7.26, corresponding to a percentage reduction of 1.45/Gy. These results indicate that cross -linking is the predominant process induced by n-irradiation.
The results suggest that n-irradiation induces structure changes in PS, causing cross-linking
Abstract
The aim of the present work is to control of metal buried corrosion by alteration the media method. This method depended on the characteristics of each media. The corrosion rates in different media (soil, sand, porcelanite stone and gravel) for specimens of low carbon steel were measured by two methods weight loss method and polarization method, weight loss measured by buried specimens in these medias separately for 90 days. The polarization method includes preparing of specimen and salt solutions have electrical resistivity equivalent electrical resistivity of these media. The corrosion rate of two method results in (soil > sand> porcelainte stone> gravel). The lower corrosion rate happene
... Show MoreThe limited availability of the two-circle diffractometer to collect intensity measurements down to the monoclinic system has been extended in a novel procedure to collect intensities for the triclinic system. The procedure involves the derivation of matrix elements from graphical representation of the reciprocal lattice. Offset of the origins of the upper layers from that of the zero-layer - characteristic of triclinic system - is determined and the 3 x 3 matrix elements are evaluated accordingly. Details of crystal alignment by X-rays for the triclinic system utilizing the intensities of equivalent reflections is described
Sewage pumping stations are considered an important part of any sewerage system. Pumps failure in these stations means that the pumps are unable to work at the design requirement (flow capacity and head) and that may cause sewer overflow and flooding leading to sewer deterioration. In this paper, two main sewage pumping stations in Baghdad city were selected as case studies, Al- Habibia and Al-Ghazali located on Zublin trunk sewer 3000 mm and Baghdad trunk sewer 1200-2100 respectively. This study focused mainly on the operation of main sewage pumping stations and their effect, both directly and indirectly, on changing hydraulic properties, which leads to an increase in the deterioration of sewage pipes. The hydraulic analysis was co
... Show MoreThis research presents the possibility of using banana peel (arising from agricultural production waste) as biosorbent for removal of copper from simulated aqueous solution. Batch sorption experiments were performed as a function of pH, sorbent dose, and contact time. The optimal pH value of Copper (II) removal by banana peel was 6. The amount of sorbed metal ions was calculated as 52.632 mg/g. Sorption kinetic data were tested using pseudo-first order, and pseudo-second order models. Kinetic studies showed that the sorption followed a pseudo second order reaction due to the high correlation coefficient and the agreement between the experimental and calculated values of qe. Thermodynamic parameters such as enthalpy change (ΔH
... Show MoreAllah, in his Holy Quran introduced great prophet stories so as to learn from. The greatness of these stories lies in Allah himself being the author. He portrays his characters, lays the plot, defines the tests and Al- Ibtilla, provides ways of being patient, using Duaa to end all hard tests and generously describing the greatness of his rewards to all those who are patient. The purpose of this research is to study selected English prophet stories for children on three levels, the stories ability to convey lessons and Islamic teachings to children who do not speak Arabic, the stories portray the Islamic concept of patience, the teaching and learning styles andstrategies that Allah uses with each prophet. The concept of patience is defined a
... Show MoreThe issue of penalized regression model has received considerable critical attention to variable selection. It plays an essential role in dealing with high dimensional data. Arctangent denoted by the Atan penalty has been used in both estimation and variable selection as an efficient method recently. However, the Atan penalty is very sensitive to outliers in response to variables or heavy-tailed error distribution. While the least absolute deviation is a good method to get robustness in regression estimation. The specific objective of this research is to propose a robust Atan estimator from combining these two ideas at once. Simulation experiments and real data applications show that the proposed LAD-Atan estimator
... Show MoreThe main purpose of this paper, is to characterize new admissible classes of linear operator in terms of seven-parameter Mittag-Leffler function, and discuss sufficient conditions in order to achieve certain third-order differential subordination and superordination results. In addition, some linked sandwich theorems involving these classes had been obtained.
Sphingolipids (SLs) are major structural constituents of eukaryotes, including the kinetoplastid parasite Leishmania. SLs are important for cellular trafficking and signaling and participate in different cell functions, such as, differentiation and cell death (apoptosis). In this study we have investigated the viability of Leishmania major wild type (W.T) and L. major knockout LmLCB2, one of two subunits of serine palmitoyl transferase (SPT) after treatment with myriocin (potent inhibitor of SPT) in order to detect the survival and proliferation of the parasites in vitro. This is to focus on the de novo sphingolipids biosynthesis pathway in both Leishmania wild type which can synthesize SPT and knockout Leishmania which genetically ablated
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