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.
SiO2 nanostructure is synthesized by the Sol-Gel method and thin films are prepared using dip coating technique. The effect of laser densification is studied. X-ray Diffraction (XRD), Fourier Transformation Infrared Spectrometer (FTIR), and Field Emission Scanning Electron Microscopy (FESEM) are used to analyze the samples. The results show that the silica nanoparticles are successfully synthesized by the sol-gel method after laser densification. XRD patterns show that cristobalite structure is observed from diode laser (410 nm) rather than diode laser (532 nm). FESEM images showed that the shape of nano silica is spherical and the particles size is in nano range (? 100 nm). It is concluded that the spherical nanocrystal structure of silica
... Show MoreAn optical system including quantum dot cylindrical Fresnel lens (CFL) has been designed by using Zemax optical designing program. Quantum dot cylindrical Fresnel lens has a relatively small thickness compared to conventional lenses and high absorbance. It contains grooves in the form of parallel lines, and each groove represents an individual lens that works to change the path of light falling on it to a single focal line. (CFL) is characterized by its small focal length despite its large area and small thickness, due to the nature of its design that gives this feature, which is applied in many optical systems (imaging and non- imaging system). In this paper, the visual properties of the (CFL) were studied as it is one of the impor
... Show MoreAG Al-Ghazzi, 2009
Serial tendering is better than other types of tendering when it comes to cost reduction, where civil infrastructure projects need a significant increase in the amount of tough planning, financial expenditures, engineering work, and resources of a different character than other types of construction projects. The effects of a lack of funding cause decrease in the completion speed of the project on time. The need to reduce the cost of bidding on recurrent civil infrastructure projects is critical. To achieve the desired goals of this research, this article will provide an overview of the type of bids used in the construction of schools implemented in the current financial perspective i
In this paper, we investigate the behavior of the bayes estimators, for the scale parameter of the Gompertz distribution under two different loss functions such as, the squared error loss function, the exponential loss function (proposed), based different double prior distributions represented as erlang with inverse levy prior, erlang with non-informative prior, inverse levy with non-informative prior and erlang with chi-square prior.
The simulation method was fulfilled to obtain the results, including the estimated values and the mean square error (MSE) for the scale parameter of the Gompertz distribution, for different cases for the scale parameter of the Gompertz distr
... Show MoreHistory matching is a significant stage in reservoir modeling for evaluating past reservoir performance and predicting future behavior. This paper is primarily focused on the calibration of the dynamic reservoir model for the Meshrif formation, which is the main reservoir in the Garraf oilfield. A full-field reservoir model with 110 producing wells is constructed using a comprehensive dataset that includes geological, pressure-volume-temperature (PVT), and rock property information. The resulting 3D geologic model provides detailed information on water saturation, permeability, porosity, and net thickness to gross thickness for each grid cell, and forms the basis for constructing the dynamic reservoir model. The dynamic reservoir mo
... Show MoreIn this paper the behavior of the quality of the gradient that implemented on an image as a function of noise error is presented. The cross correlation coefficient (ccc) between the derivative of the original image before and after introducing noise error shows dramatic decline compared with the corresponding images before taking derivatives. Mathematical equations have been constructed to control the relation between (ccc) and the noise parameter.
Two different oxidative desulfurization strategies based on oxidation/adsorption or oxidation/extraction were evaluated for the desulfurization of AL-Ahdab (AHD) sour crude oil (3.9wt% sulfur content). In the oxidation process, a homogenous oxidizing agent comprising of hydrogen peroxide and formic acid was used. Activated carbons were used as sorbent/catalyst in the oxidation/adsorption process while acetonitrile was used as an extraction solvent in the oxidation/extraction process. For the oxidation/adsorption scheme, the experimental results indicated that the oxidation desulfurization efficiency was enhanced on using activated carbon as catalyst/sorbent. The effects of the operating conditions (contact time, temperat
... Show MoreSoil-structure frictional resistance is an important parameter in the design of many foundation systems. The soil-structure interface area is responsible for load transferring from the structure to the surrounding soil. The mobilized shaft resistance of axially loaded, long slender pile embedded in dense, dry sand is experimentally and numerically analyzed when subjected to pullout force. Experimental setup including an instrumented model pile while the finite element method is used as a numerical analysis tool. The hypoplasticity model is used to model the soil adjacent to and surrounding the pile by using ABAQUS FEA (6.17.1). The soil-structure interface behavior depends on many factors, but mainly on the interface soi
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