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 ï¤- Multiple mixing ratios of ï§-transitions from levels of 56Fe populated in 56 56 ( , ) Fe n n Fe ï§ ï‚¢ 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 transitionsØŒ in our work we used This method for mixed ï§ - transitions in addition to pure ï§ - transitions. The experimental angular distribution coefficients a2 was used from previous works [1] in order to calculet ï¤- values. It is clear from the results that the ï¤- values are in good agreement or consistent, within associated errors, with those reported previously [1]. The discrepancies that occur
... Show MoreIn dieser Kurzgeschichte werden die Züge der Trümmerliteratur präzis dargestellt. Die wurde von Heinrich Böll im Jahr 1958 geschrieben. In der vorliegenden Arbeit konzentriere ich mich auf vielfältige Stoffe in Bezug auf die Lage nach dem Zweiten Weltkrieg. So gab ich dieser Arbeit einen besonderen Titel, der die Dimensionen dieser Kurzgeschichte heißt. Ich meine hier, die profunde Interpretation dieses Werkes, denn ich fand zwar hinter einigen Wörtern eine ganze Geschichte, die uns der Erzähler dadurch zeigen wollte.
So teilte ich diese Wörter (Grab, Schatten, Last, Schrei) als Dimensionen, von denen diese Arbeit umgekreist wird.
Diese Arbeit besteht aus vier Kapiteln, die aufeinander aufgebaut sind. Im ersten K
... Show MoreNH3 gas sensor was fabricated based on deposited of Functionalized Multi-Walled Carbon Nanotubes (MWCNTs-OH) suspension on filter paper substrates using suspension filtration method. The structural, morphological and optical properties of the MWCNTs film were characterized by XRD, AFM and FTIR techniques. XRD measurement confirmed that the structure of MWCNTs is not affected by the preparation method. The AFM images reflected highly ordered network in the form of a mat. The functional groups and types of bonding have appeared in the FTIR spectra. The fingerprint (C-C stretch) of MWCNTs appears in 1365 cm-1, and the backbone of CNTs observed at 1645 cm-1. A homemade sensi
... Show MoreThe existing investigation explains the consequence of irradiation of violet laser on the optic properties of (CoO2) films. The film was equipped by the utilization of semi-computerized spray pyrolysis technique (SCSPT), it is the first time that this technique is used in the preparation and irradiation using a laser in this technique. From the XRD analysis, the crystalline existence with trigonal crystal system was when the received films were processed by continuous violet laser (405 nm) with power (1W) for different laser irradiation time using different number of times a laser scan (0, 6, 9, 12, 15 and 18 times) with total irradiation time(0,30,45,60,75,90 min
The ability of beans (Phaseolus vulgaris L.) to uptake three pharmaceuticals (diclofenac, mefenamic acid and metronidazole) from two types of soil (clay and sandy soil) was investigated in this study to explore the human exposure to these pharmaceuticals via the consumption of beans. A pot experiment was conducted with beans plants which were grown in two types of soil for six weeks under controlled conditions. During the experiment period, the soil pore water was collected weekly and the concentrations of the test compounds in soil pore water as well as in plant organs (roots, stems and leaves) were weekly determined.
The results showed that the studied pharmaceuticals were detected in all plant tissues; their concentration
Erratum for Organic acid concentration thresholds for ageing of carbonate minerals: Implications for CO2 trapping/storage.
A new, simple, sensitive and fast developed method was used for the determination of methyldopa in pure and pharmaceutical formulations by using continuous flow injection analysis. This method is based on formation a burgundy color complex between methyldopa andammonium ceric (IV) nitrate in aqueous medium using long distance chasing photometer NAG-ADF-300-2. The linear range for calibration graph was 0.05-8.3 mmol/L for cell A and 0.1-8.5 mmol/L for cell B, and LOD 952.8000 ng /200 µL for cell A and 3.3348 µg /200 µL for cell B respectively with correlation coefficient (r) 0.9994 for cell A and 0.9991 for cell B, RSD % was lower than 1 % for n=8. The results were compared with classical method UV-Spectrophotometric at λ max=280 n
... Show MoreAl comentar un texto literario no se llega solamente mediante el estudio de su Historia. Ese estudio sería vano, se convertiría en una simple memorización de datos, creo yo.
Comentar un texto supone comprobar las características generales de un movimiento, estilo de un autor... en otras palabras comprender con profundidad el texto literario en s
Die Zusammenfassung :
In der Forschung „ Die Wirkungen der Nachkriegliteratur „ findet man einen Überblick über die Wirkungen der Literatur im Allgemeinen und besonders über die Wirkungen der Nachkriegliteratur in Deutschland. Das Kurzgeschichte „ das Brot“ von Wolfgang Borchert „ wird in dieser Forschung als Beispiel analysiuert, weil sie die Nachteile des Kriegs und ihre Wirkungen auf die Familienbeziehungen behandelt. Die Hauptfiguren der Kurzgeschichte sind ein alter Mann und seine Frau. Der Schriftsteller bestimmt die Rolle der Frauen in Deutschland. Die Frau in dieser Geschichte ist stärker als ihren Mann , denn er war lügner und schwach.
Post-war Literature has an e
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