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.
PDBN Rashid, International Journal of Development in Social Sciences and Humanities, 2023
Terrestrial isopods play an important role in the biodegradation of many wastes which gives agreat importance in the nutrient cycles and ecosystem services , therefore this paper aims to use species
In this paper the method of singular value decomposition is used to estimate the ridge parameter of ridge regression estimator which is an alternative to ordinary least squares estimator when the general linear regression model suffer from near multicollinearity.
Study of the development of an activated carbon nanotube catalyst for alkaline fuel cell technology. Through the prepared carbon nanotubes catalyst by an electrochemical deposition technique. Different analytical approaches such as X-ray diffraction (XRD) to determine the structural properties and Scanning Electron Microscope (SEM), were used to characterize, Mesh stainless steel catalyst substrate had an envelope structure and a large surface area. Voltages were also obtained at 1.83 V and current at 3.2 A of alkaline fuel cell. In addition, study the characterization of the electrochemical parameters.
An analytical expression for the charge density distributions is derived based on the use of occupation numbers of the states and the single particle wave functions of the harmonic oscillator potential with size parameters chosen to reproduce the observed root mean square charge radii for all considered nuclei. The derived expression, which is applicable throughout the whole region of shell nuclei, has been employed in the calculations concerning the charge density distributions for odd- of shell nuclei, such as and nuclei. It is found that introducing an additional parameters, namely and which reflect the difference of the occupation numbers of the states from the prediction of the simple shell model leads to obtain a remarkabl
... Show MoreKE Sharquie, MM Al-Waiz, AA Al-Nuaimy, Saudi medical journal, 2002 - Cited by 11
Recently, a new secure steganography algorithm has been proposed, namely, the secure Block Permutation Image Steganography (BPIS) algorithm. The new algorithm consists of five main steps, these are: convert the secret message to a binary sequence, divide the binary sequence into blocks, permute each block using a key-based randomly generated permutation, concatenate the permuted blocks forming a permuted binary sequence, and then utilize a plane-based Least-Significant-Bit (LSB) approach to embed the permuted binary sequence into BMP image file format. The performance of algorithm was given a preliminary evaluation through estimating the PSNR (Peak Signal-to-Noise Ratio) of the stego image for limited number of experiments comprised hiding
... Show MoreThrough his female characters, Walt Disney was able to reflect the
development of the general outlook upon women in the Western world over a period
of sixty years.
This paper sheds light in how the cartoon characters changed in their reaction
to problems and means of solving them from the 30s through to the 90s of the
previous century. The main characters will be seen according to the films’ dates of
production and release.
Background: ?-L-Fucose is a methyl pentose sugar similar to L-galactose except for the loss of alcohol group on carbon number 6. The objective of this study is to evaluate the biochemical and antioxidant effect of intracrevicular injection of fucose into rabbits periodontium, throughout measuring the levels of total protein (TP), total fucose (TF), protein bound fucose PBF) , Malondialdehyde (MDA) , and vitamin C in sera of fucose injected rabbit groups. ) Materials and Methods: The existing study was carried out on 55 male rabbits and were divided randomly into three groups ; first group was injected with 50µl of 150mM fucose solution into gingival sulcus ; second group was injected with 50 µl of normal saline ; while the third group was
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