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.
This work presents the construction of a test apparatus for air-conditioning application that is flexible in changing a scaled down adsorbent bed modules. To improve the heat and mass transfer performance of the adsorbent bed, a finned-tube of the adsorbent bed heat exchanger was used. The results show that the specific cooling power (SCP) and the coefficient of performance (COP) are 163 W/kg and 0.16, respectively, when the cycle time is 40 min, the hot water temperature is 90oC, the cooling water temperature is 30oC and the evaporative water temperature is 11.4oC.
Bilingual slogans are an imperative today in our Arabic region. Since the beginning of history, the regions of the world have become colorful with a wide range of local and international languages, which have sometimes competed, broken up or adapted to the new languages that have replaced them. The contemporary era also shows a new linguistic interface influenced by what the region experienced in the post-colonial era, globalization, new learning requirements and the growing cultural exchange in today's world
" What is the role of the "replacement in shapes" on reinforcing the connecting speech in logo Therefore, bilingual designs have become an inevitable reality as a result of those conditions that afflicted the world, and t
In this paper, a new procedure is introduced to estimate the solution for the three-point boundary value problem which is instituted on the use of Morgan-Voyce polynomial. In the beginning, Morgan-Voyce polynomial along with their important properties is introduced. Next, this polynomial with aid of the collocation method utilized to modify the differential equation with boundary conditions to the algebraic system. Finally, the examples approve the validity and accuracy of the proposed method.
The influence and hazard of fire flame are one of the most important parameters that affecting the durability and strength of structural members. This research studied the influence of fire flame on the behavior of reinforced concrete beams affected by repeated load. Nine self- compacted reinforced concrete beams were castellated, all have the same geometric layout (0.15x0.15x1.00) m, reinforcement details and compressive strength (50 Mpa).
To estimate the effect of fire flame disaster, four temperatures were adopted (200, 300, 400 and 500) oC and two method of cooling were used (graduated and sudden). In the first cooling method, graduated, the tested beams were leaved to cool in air while in the seco
... Show MoreThis article will introduce a new iteration method called the zenali iteration method for the approximation of fixed points. We show that our iteration process is faster than the current leading iterations like Mann, Ishikawa, oor, D- iterations, and *- iteration for new contraction mappings called quasi contraction mappings. And we proved that all these iterations (Mann, Ishikawa, oor, D- iterations and *- iteration) equivalent to approximate fixed points of quasi contraction. We support our analytic proof by a numerical example, data dependence result for contraction mappings type by employing zenali iteration also discussed.
Since 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 MoreThis paper aims to decide the best parameter estimation methods for the parameters of the Gumbel type-I distribution under the type-II censorship scheme. For this purpose, classical and Bayesian parameter estimation procedures are considered. The maximum likelihood estimators are used for the classical parameter estimation procedure. The asymptotic distributions of these estimators are also derived. It is not possible to obtain explicit solutions of Bayesian estimators. Therefore, Markov Chain Monte Carlo, and Lindley techniques are taken into account to estimate the unknown parameters. In Bayesian analysis, it is very important to determine an appropriate combination of a prior distribution and a loss function. Therefore, two different
... Show MoreThis work is concerned with studying the optimal classical continuous control quaternary vector problem. It is consisted of; the quaternary nonlinear hyperbolic boundary value problem and the cost functional. At first, the weak form of the quaternary nonlinear hyperbolic boundary value problem is obtained. Then under suitable hypotheses, the existence theorem of a unique state quaternary vector solution for the weak form where the classical continuous control quaternary vector is considered known is stated and demonstrated by employing the method of Galerkin and the compactness theorem. In addition, the continuity operator between the state quaternary vector solution of the weak form and the corresponding classical continuous control qua
... Show MoreIn this study, we used Bayesian method to estimate scale parameter for the normal distribution. By considering three different prior distributions such as the square root inverted gamma (SRIG) distribution and the non-informative prior distribution and the natural conjugate family of priors. The Bayesian estimation based on squared error loss function, and compared it with the classical estimation methods to estimate the scale parameter for the normal distribution, such as the maximum likelihood estimation and th
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