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 MoreDuring COVID-19, wearing a mask was globally mandated in various workplaces, departments, and offices. New deep learning convolutional neural network (CNN) based classifications were proposed to increase the validation accuracy of face mask detection. This work introduces a face mask model that is able to recognize whether a person is wearing mask or not. The proposed model has two stages to detect and recognize the face mask; at the first stage, the Haar cascade detector is used to detect the face, while at the second stage, the proposed CNN model is used as a classification model that is built from scratch. The experiment was applied on masked faces (MAFA) dataset with images of 160x160 pixels size and RGB color. The model achieve
... 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.
This work aim to prepare Ag/R6G/PMMA nanocomposite thin
films by In-situ plasma polymerization and study the changes in the
optical properties of fluorophore due to the presence of Ag
nanoparticles structures in the vicinity of the R6G laser dye. The
concentrations of R6G dye/MMA used are: 10-4M solutions were
prepared by dissolving the required quantity of the R6G dye in
MMAMonomer. Then Silver nanoparticles with 50 average particles
size were mixed with MMAmonomer with concentration of 0.3, 0.5,
0.7wt% to get R6G silver/MMA in liquid phase. The films were
deposited on glass substrates by dielectric barrier discharge plasma
jet. The Ag/R6G/PMMA nanocomposite thin films were
characterization by UV-Visible
Hydrophobic silica aerogels were successfully preparation by an ambient pressure drying method from sodium silicate (Na2SiO3) with different pH values (5, 6, 7, 8, 9 and 10). In this study, acidic HCl (1M), a basic NH4OH (1M) were selected as a catalyst to perform the surface modification in a TMCS (trimethylchlorosilane) solution. The surface chemical modification of the aerogels was assured by the Fourier transform infrared (FTIR) spectroscopic studies. Other physical properties, such as pore volume and pore size and specific surface area were determined by Brunauer-Emmett- Teller (BET) method. The effect of pH values on the bulk density of aerogel. The sol–gel parameter pH value in the sol, have marked effects on the physical proper
... Show MoreThe effect of molecules intersystem crossing (Kisc) on characteristics
(energy and duration) of a Passive Q- switched Laser Pulse has been
studied by mathematical description (rate equations model) for
temporal performance of which was used as a saturable absorber
material (passive switch) with laser. The study shows that the energy
and duration pulse are decreasing while the molecules intersystem
crossing into saturable absorber energy levels is increasing.
In this paper, we present a comparison of double informative priors which are assumed for the parameter of inverted exponential distribution.To estimate the parameter of inverted exponential distribution by using Bayes estimation ,will be used two different kind of information in the Bayes estimation; two different priors have been selected for the parameter of inverted exponential distribution. Also assumed Chi-squared - Gamma distribution, Chi-squared - Erlang distribution, and- Gamma- Erlang distribution as double priors. The results are the derivations of these estimators under the squared error loss function with three different double priors.
Additionally Maximum likelihood estimation method
... Show MoreIn this work, silicon nitride (Si3N4) thin films were deposited on metallic substrates (aluminium and titanium sheets) by the DC reactive sputtering technique using two different silicon targets (n-type and p-type Si wafers) as well as two Ar:N2 gas mixing ratios (50:50 and 70:30). The electrical conductivity of the metallic (aluminium and titanium) substrates was measured before and after the deposition of silicon nitride thin films on both surfaces of the substrates. The results obtained from this work showed that the deposited films, in general, reduced the electrical conductivity of the substrates, and the thin films prepared from n-type silicon targets using a 50:50 mixing ratio and deposited on both
... Show More