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.
Non-thermal or cold plasma create many reactive species and charged particles when brought into contact with plant extracts. The major constituents involve reactive oxygen species, reactive nitrogen species and plasma ultra-violets. These species can be used to synthesize biologically important nanoparticles. The current study addressed the effect of the green method-based preparation approach on the volumetric analysis of Zn nanoparticles. Under different operating conditions, the traditional thermal method and the microwave method as well as the plasma generation in dielectric barrier discharge reactor were adopted as a preparation approach in this study. The results generally show that the type of method used plays an important rol
... Show MoreLED is an ultra-lightweight block cipher that is mainly used in devices with limited resources. Currently, the software and hardware structure of this cipher utilize a complex logic operation to generate a sequence of random numbers called round constant and this causes the algorithm to slow down and record low throughput. To improve the speed and throughput of the original algorithm, the Fast Lightweight Encryption Device (FLED) has been proposed in this paper. The key size of the currently existing LED algorithm is in 64-bit & 128-bit but this article focused mainly on the 64-bit key (block size=64-bit). In the proposed FLED design, complex operations have been replaced by LFSR left feedback technology to make the algorithm perform more e
... Show MoreIn the era of the digital economy, public organizations need to consolidation the capabilities of entrepreneurial alertness to reduce the risks of sudden transformations and changes, and to find effective mechanisms to discover and invest in environmental opportunities proactively, as this concern has become a knowledge gap in public sector institutions, the current research aims to identify the role of digital competence in influencing on entrepreneurial alertness in the Central Bank of Iraq (CBI), the descriptive analytical approach was used as a research method to describe and analyze the main research variables. digital competence as an explanatory variable includes three dimensions: digital infrastructure, digital integration, and d
... Show MoreThroughout this paper, a generic iteration algorithm for a finite family of total asymptotically quasi-nonexpansive maps in uniformly convex Banach space is suggested. As well as weak / strong convergence theorems of this algorithm to a common fixed point are established. Finally, illustrative numerical example by using Matlab is presented.
The A2?u-X1?g+ emission band system of 7LiH1 molecule has been calculated for Lambda doubling. The relation between wave number ?p , ?Q , ?R conducted the energies of the state of rotation F (J), and (J + 1) with rotational quantum number J, respectively, of 7LiH1 molecule for statehood A2?u using the rotation, fixed vibrational states of both the ground and raised crossovers vibrational against ???= 0 to V ' = 0-4using rotational levels J = 0 to J = 20 have found.
By optimizing the efficiency of a modular simulation model of the PV module structure by genetic algorithm, under several weather conditions, as a portion of recognizing the ideal plan of a Near Zero Energy Household (NZEH), an ideal life cycle cost can be performed. The optimum design from combinations of NZEH-variable designs, are construction positioning, window-to-wall proportion, and glazing categories, which will help maximize the energy created by photovoltaic panels. Comprehensive simulation technique and modeling are utilized in the solar module I-V and for P-V output power. Both of them are constructed on the famous five-parameter model. In addition, the efficiency of the PV panel is established by the genetic algorithm
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the research discussed a stage of strategic management. The strategic of the evaluation of the proposed strategy through feedback is to ensure that it is implemented with the least possible variation. The research aims at evaluation a proposed strategy for the Ministry of Planning for the years 2018-2022 in line with the orientations of the state, taking into account the surrounding environmental conditions. It relies on scientific bases and steps to formulate the strategy The extent of the strategy suitability was tested through a set of statistical means and its objectivity was verified through a survey of a number of specialized experts who were selected in accordance with the principle
... Show MoreInefficient wastewater disposal and wastewater discharge problems in water bodies have led to increasing pollution in water bodies. Pollutants in the river contribute to increasing the biological oxygen demand (BOD), total suspended solids (SS), total dissolved solids (TDS), chemical oxygen demand (COD), and toxic metals render this water unsuitable for consumption and even pose a significant risk to human health. Over the last few years, water conservation has been the subject of growing awareness and concern throughout the world, so this research focused on review studies of researches that studied the importance of water quality of wastewater treated disposal in water bodies and modern technology to management w
... Show MoreDue to the wide distribution through the Iranian Plateau, especially in its western parts adjacent to Iraq’s northeastern borders, the occurrence of Brandt’s Hedgehog 
 
        