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 article, a numerical method integrated with statistical data simulation technique is introduced to solve a nonlinear system of ordinary differential equations with multiple random variable coefficients. The utilization of Monte Carlo simulation with central divided difference formula of finite difference (FD) method is repeated n times to simulate values of the variable coefficients as random sampling instead being limited as real values with respect to time. The mean of the n final solutions via this integrated technique, named in short as mean Monte Carlo finite difference (MMCFD) method, represents the final solution of the system. This method is proposed for the first time to calculate the numerical solution obtained fo
... Show MoreStumpff functions are an infinite series that depends on the value of z. This value results from multiplying the reciprocal semi-major axis with a universal anomaly. The purpose from those functions is to calculate the variation of the universal parameter (variable) using Kepler's equation for different orbits. In this paper, each range for the reciprocal of the semi-major axis, universal anomaly, and z is calculated in order to study the behavior of Stumpff functions C(z) and S(z). The results showed that when z grew, Stumpff functions for hyperbola, parabola, and elliptical orbits were also growing. They intersected and had a tendency towards zero for both hyperbola and parabola orbits, but for elliptical orbits, Stumpff functions
... Show MoreSince more than a decade, human rights dialogue in the European Mediterranean Region has been marked by a number of tensions. Although a number of factors contribute to such disputes, the effect of human rights conditionality, which ties EU economic cooperation progression with partner countries human rights advancement, on the dialogue has not been studied. Understanding the aspects, impacts, and effects of conditionality on Euro-Med relations is crucial for furthering dialogue. Yet this variable has been almost entirely neglected in academic and policy research. The research concludes several direct and indirect impacts of conditionality on human rights dialogue using a mixed methodology approach. Direct effects are reflected in the wi
... Show MoreNanostructure of chromium oxide (Cr2O3-NPs) with rhombohedral structure were successfully prepared by spray pyrolysis technique using Aqueous solution of Chromium (III) chloride CrCl3 as solution. The films were deposited on glass substrates heated to 450°C using X-ray diffraction (XRD) shows the nature of polycrystalline samples. The calculated lattice constant value for the grown Cr2O3 nanostructures is a = b = 4.959 Å & c = 13.594 Å and the average crystallize size (46.3-55.6) nm calculated from diffraction peaks, Spectral analysis revealed FTIR peak characteristic vibrations of Cr-O Extended and Two sharp peaks present at 630 and 578 cm-1 attributed to Cr-O “stretching
... Show MoreThis paper proposes a new approach, of Clustering Ultrasound images using the Hybrid Filter (CUHF) to determine the gender of the fetus in the early stages. The possible advantage of CUHF, a better result can be achieved when fuzzy c-mean FCM returns incorrect clusters. The proposed approach is conducted in two steps. Firstly, a preprocessing step to decrease the noise presented in ultrasound images by applying the filters: Local Binary Pattern (LBP), median, median and discrete wavelet (DWT), (median, DWT & LBP) and (median & Laplacian) ML. Secondly, implementing Fuzzy C-Mean (FCM) for clustering the resulted images from the first step. Amongst those filters, Median & Lap
Providing Iraqi students with proficiency in English is the ultimate goal of the educational system which is a way of getting knowledge in the fields of arts, sciences, transferring knowledge and sciences to other communities. Therefore, conducting such a type of study is very important because the contents of English textbooks have a huge influence on learning of the students. Once the content of English textbooks contain errors as the correct one, this will effect on his/her learning. The present study is an attempt to evaluate the new course entitled “English for Iraq” for fifth grade students for secondary schools, by Olivia Johnston and Mark Farell. It aims to answer eleven questions relating to the following domains: strength, obj
... Show MorePurpose: The research aims to estimate models representing phenomena that follow the logic of circular (angular) data, accounting for the 24-hour periodicity in measurement. Theoretical framework: The regression model is developed to account for the periodic nature of the circular scale, considering the periodicity in the dependent variable y, the explanatory variables x, or both. Design/methodology/approach: Two estimation methods were applied: a parametric model, represented by the Simple Circular Regression (SCR) model, and a nonparametric model, represented by the Nadaraya-Watson Circular Regression (NW) model. The analysis used real data from 50 patients at Al-Kindi Teaching Hospital in Baghdad. Findings: The Mean Circular Erro
... Show MoreA total of 680 fish specimens belonging to 31 species from the Yemeni coastal waters of the Red Sea were inspected for the isopod infestations. Four isopod species belonging to three families of the suborder Cymothoida were detected. These are: Aega psora (Linnaeus, 1758) from Lethrinus lentjan, Natatolana insignis Hobbins and Jones, 1993 from Abalistes stellatus, Excorallana tricornis (Hansen, 1890) from Epinephelus fuscoguttatus, E. guttatus and E. tauvina and Alcirona krebsi Hansen, 1890 from Epinephelus microdon. All these isopod species are reported here for the first time from the Yemeni coastal waters of the Red Se
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