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 effect of three high temperatures for five exposure periods on the developments of larvae, pupae and adults of Trogoderma granarium (Everts) and their biological performance were investigated. The results revealed that the percent of mortality was increased as the temperature and the exposure period increased, e. g. exposing last instar larvae to 45°C for 6 hrs caused 100% death of this stage, while exposing adults (1-3) days old to the same temperature and exposure time resulted in that these adults did not able to survive more than 24 hrs.; in addition, the results showed that the ability of reproduction of adults was depended on the temperature, duration of exposure and the sex.
This paper introduces a Certain Subclass of Meromorphic Univalent Positives Coefficients Defined by the q-Difference Operator. Coefficient estimates are investigated and obtained, and the upped bound is calculated.
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The approach maintenance and replacement one of techniques of operations research whom cares of the failure experienced by a lot of production lines which consist of a set of machines and equipment, which in turn exposed to the failure or work stoppages over the lifetime, which requires reducing the working time of these machines or equipment below what can or conuct maintenance process once in a while or a replacement for one part of the machine or replace one of the machines in production lines. In this research is the study of the failure s that occur in some parts of one of the machines for the General Company for Vege
... Show MoreOrigination for Teaching Physics at Secondary Stage main of the Educational Aims
Saccharomyces Cerevisiae cells were immobilized in calcium alginate beads and activated charcoal for use in the
production of ethanol from batch fermentation of sugar beet waste. Treatment of the waste with NaOH to increase the
ability of lignocellulose material to hydrolysis by acid (2N H2SO4) to monosaccharide and disaccharide (mainly glucos).
The high reducing sugar concentration obtained was equal to 9.2gm/100ml (10Brix) after treatment. Fermentation
parameters, are (pH, glucose concentration (2.5-25 gm/100ml), immobilized agent concentration (2.5-25 gm/100ml)
were studied to find the optimum physiological condition. And the highest ethanol concentration obtained from the
fermentation in the presence of 20%(wt/v) ca
Electrospun nanofiber membranes are employed in a variety of applications due to its unique features. the nanofibers' characterizations are effected by the polymer solution. The used solvent for dissolving the polymer powder is critical in preparing the precursor solution. In this paper, the Polyacrylonitrile (PAN)-based nanofibers were prepared in a concentration of 10 wt.% using various solvents (NMP, DMF, and DMSO). The surface morphology, porosity, and the mechanical strength of the three prepared 10 wt.% PAN-based nanofibers membranes (PAN/NMP, PAN/DMF, and PAN/DMSO) were characterized using the Scanning Electron Microscopy (SEM), Dry-wet Weights method, and Dynamic Mechanical Analyzer (DMA). Using DMF as a solvent resulted in a lon
... Show MoreThe genus Larra Fabricius, 1793 (Hymenoptera: Crabronidae) is recorded for the first time from Vietnam. Three species and two subspecies belonging to this genus as follows: L. amplipennis (F. Smith, 1873); L. carbonaria (F. Smith, 1858); L. fenchihuensis Tsuneki, 1967; L. polita polita (F. Smith, 1858) and L. polita luzonensis Rohwer, 1919 are presented. Keys to both sexes of the three species and two subspecies reported here are provided.
Over the last few decades, many instructors have been trying all kinds of teaching methods, but without benefit. Nevertheless, in the 1986, a new technique is appeared which called K-W-L technique, it is specified for reading comprehension passages because reading skill is not easy matter for students for specific purposes (ESP).therefore, the K-W-L technique is a good one for thinking and experiences. To fulfill the aims and verify the hypothesis which reads as follows" it is hypothesized that there are no significant differences between the achievements of students who are taught according to K-W-L technique and those who are taught according to the traditional method
... Show MoreWhenever, the Internet of Things (IoT) applications and devices increased, the capability of the its access frequently stressed. That can lead a significant bottleneck problem for network performance in different layers of an end point to end point (P2P) communication route. So, an appropriate characteristic (i.e., classification) of the time changing traffic prediction has been used to solve this issue. Nevertheless, stills remain at great an open defy. Due to of the most of the presenting solutions depend on machine learning (ML) methods, that though give high calculation cost, where they are not taking into account the fine-accurately flow classification of the IoT devices is needed. Therefore, this paper presents a new model bas
... Show MoreThe aerodynamic characteristics of general three-dimensional rectangular wings are considered using non-linear interaction between two-dimensional viscous-inviscid panel method and vortex ring method. The potential flow of a two-dimensional airfoil by the pioneering Hess & Smith method was used with viscous laminar, transition and turbulent boundary layer to solve flow about complex configuration of airfoils including stalling effect. Viterna method was used to extend the aerodynamic characteristics of the specified airfoil to high angles of attacks. A modified vortex ring method was used to find the circulation values along span wise direction of the wing and then interacted with sectional circulation obtained by Kutta-Joukowsky theorem of
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