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.
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.
This research includes a detaile description of new species Rhyncomya irakensis sp. nov.
from Iraq.
Localities distribution, host plants and data of collection were recorded.
Background: Maxillary sinusitis can arise after sinus floor elevation surgery and should be treated immediately to prevent further complications which included dental implants failure, graft lost, and oro-antral fistula. This is the first systematic review to assess the incidence, causes, and treatment of sinusitis after sinus lift surgery. Materials and methods: An electronic search included MEDLINE (PUBMED) data base site was carried out for articles involving development of sinusitis after sinus lift surgery from September 1997 up to April, 8, 2017. The search was done and reviewed by two independent authors. Results: The total results of electronic search were (182) abstracts and articles, the extracted articles which involved develo
... Show MoreAn 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
This paper examines some syntactic features of English legal texts, and the changes that may be reflected on these features when they are translated into Arabic. For example, passivization, nominalization, complex sentences and modality. The researcher tries to demonstrate why it is difficult to suggest a specific translation of each syntactic feature, especially the modal verbs. The researcher also attempts to provide translations for some legal sentences written in some charters and international organizations. The descriptive methodology is used to identify the characteristics of these syntactic features in order to provide a proper translation of each legal sentence. It has been concluded that the translator has to be aware of the preci
... Show MoreMoisture induced damage in asphaltic pavement might be considered as a serious defect that contributed to growth other distresses such as permanent deformation and fatigue cracking. This paper work aimed through an experimental effort to assess the behaviour of asphaltic mixtures that fabricated by incorporating several dosages of carbon fiber in regard to the resistance potential of harmful effect of moisture in pavement. Laboratory tests were performed on specimens containing fiber with different lengths and contents. These tests are: Marshall Test, the indirect tensile test and the index of retained strength. The optimum asphalt contents were determined based on the Marshall method. The preparation of asphaltic mixtures involved
... Show More