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.
It has increasingly been recognised that the future developments in geospatial data handling will centre on geospatial data on the web: Volunteered Geographic Information (VGI). The evaluation of VGI data quality, including positional and shape similarity, has become a recurrent subject in the scientific literature in the last ten years. The OpenStreetMap (OSM) project is the most popular one of the leading platforms of VGI datasets. It is an online geospatial database to produce and supply free editable geospatial datasets for a worldwide. The goal of this paper is to present a comprehensive overview of the quality assurance of OSM data. In addition, the credibility of open source geospatial data is discussed, highlight
... Show MoreThe research aims to find out the impact of cognitive strategies in the mathematical competence of the students of the fourth scientific in the preparatory mahmoudiyah in the Directorate General of The Education of Karkh 2. A post-test of the mathematical competence prepared by (Jassim, 2018) was applied to the sample of (65) students, distributed into two groups of (33) students as experimental group and (32) students as a control group. The results found there are significant differences between the experimental group and the control group in testing the mathematical competence of students for the experimental group.
Language as a means of communication has long been the concern of many conversation analysts in their studies such as: Sacks et al. (1974), Schegloff et al. (1977), Duncan (1972), Grice (1975) and Burton (1980). Burton has attempted analyzing the first ten transitions of the play “The Dumb Waiter” for mere a presentation of her approach. This paper aims at analyzing the conversational structure of forum on the subject of literary fiction and genre fiction by applying Burton’s model (1980) of analysis to answer the question to what extent this model is applicable in analyzing the presented text. The findings of the investigation have proved the applicability of the structure of conversation formulated by Burton (1980) in her model wit
... Show MoreBackground and Objectives: Dyspepsia is a disorder characterized by difficulty in digestion and represents a major health concern. Therefore, it is crucial to identify functional dyspepsia linked to Helicobacter pylori (H. pylori). This research aimed to determine the prevalence of H. pylori among patients with dyspepsia and to examine the potential risk factors associated with the infection. Materials and Methods: From August 14th to September 21st, 2024, a total of 105 patients with dyspepsia, who attended the Central Laboratory of Baghdad Medical City Complex (Iraq), were enrolled in this study. Data on nonsteroidal anti-inflam- matory drugs (NSAIDs), smoking, family history, fasting habits and frequent fast food consumption wer
... Show MoreAkaike’s Information Criterion (AIC) is a popular method for estimation the number of sources impinging on an array of sensors, which is a problem of great interest in several applications. The performance of AIC degrades under low Signal-to-Noise Ratio (SNR). This paper is concerned with the development and application of quadrature mirror filters (QMF) for improving the performance of AIC. A new system is proposed to estimate the number of sources by applying AIC to the outputs of filter bank consisting quadrature mirror filters (QMF). The proposed system can estimate the number of sources under low signal-to-noise ratio (SNR).
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
... Show MoreZygapophyseal joints (or facet joints), are a plane synovial joint which located between the articular facet processes of the vertebral arch which is freely guided movable joints. Ten dried vertebrae were used for the lumbar region and taking (L4) as a sample to reveal stress pathways across the joints by using ANSYS program under different loading conditions which used Finite Elements Analysis model. Results obtained from the ANSYS program are important in understanding the boundary conditions for load analysis and the points of stress concentration which explained from the anatomical point of view and linked to muscle and ligament attachments. This model used as a computational tool to joint biomechanics and to prosthetic im
... Show MoreMicroalgae present much usefulness for antimicrobial research because of its enormous biodiversity and rapid growth rate. From this study results it is reaveled that Chlamydomonas reinhardtii were isolated from a pond of water in the province of Diwaniyah. The culture supernatants were obtained when extracted with methanol solvent. Antimicrobial activity of extracts was tested for pathogens, and the best inhibition zone obtained was against Candida albicans (32mm), S.aureus (15mm), and to E.coli (9mm). While it showed no effect against both S.epidermidis and Klebsiella spp. Biofilm was formed by all tested isolates with differences in its strength formation. The C. reinhardtii
... Show MoreTreatment of a high strength acidic industrial wastewater was attempted by activated carbon
adsorption to evaluate the feasibility of yielding effluents of reusable qualities. The experimental
methods which were employed in this investigation included batch and column studies. The
former was used to evaluate the rate and equilibrium of carbon adsorption, while the latter was
used to determine treatment efficiencies and performance characteristics. Fixed bed and expanded
bed adsorbers were constructed in the column studies. In this study, the adsorption behavior of acetic acid onto activated carbon was examined as a function of the concentration of the adsorbate, contact time and adsorbent dosage. The adsorption data was mo
In this paper, a new analytical method is introduced to find the general solution of linear partial differential equations. In this method, each Laplace transform (LT) and Sumudu transform (ST) is used independently along with canonical coordinates. The strength of this method is that it is easy to implement and does not require initial conditions.