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.
Face Recognition Systems (FRS) are increasingly targeted by morphing attacks, where facial features of multiple individuals are blended into a synthetic image to deceive biometric verification. This paper proposes an enhanced Siamese Neural Network (SNN)-based system for robust morph detection. The methodology involves four stages. First, a dataset of real and morphed images is generated using StyleGAN, producing high-quality facial images. Second, facial regions are extracted using Faster Region-based Convolutional Neural Networks (R-CNN) to isolate relevant features and eliminate background noise. Third, a Local Binary Pattern-Convolutional Neural Network (LBP-CNN) is used to build a baseline FRS and assess its susceptibility to d
... Show MoreThe aim of this paper is introducing the concept of (ɱ,ɳ) strong full stability B-Algebra-module related to an ideal. Some properties of (ɱ,ɳ)- strong full stability B-Algebra-module related to an ideal have been studied and another characterizations have been given. The relationship of (ɱ,ɳ) strong full stability B-Algebra-module related to an ideal that states, a B- -module Ӽ is (ɱ,ɳ)- strong full stability B-Algebra-module related to an ideal , if and only if for any two ɱ-element sub-sets and of Ӽɳ, if , for each j = 1, …, ɱ, i = 1,…, ɳ and implies Ạɳ( ) Ạɳ( have been proved..
In this work, the detection of zinc (Zn) ions that cause water pollution is studied using the CSNPs- Linker-alkaloids compound that was prepared by linking extracted alkaloids from Iraqi Catharanthus roseus plant with Chitosan nanoparticles (CSNPs) using maleic anhydride. This compound is characterized by an X-ray diffractometer (XRD) which shows that it has an orthorhombic structure with crystallite size in the nano dimension. Zeta Potential results show that the CSNPs-Linker-alkaloids carried a positive charge of 54.4 mV, which means it possesses high stability. The Fourier transform infrared spectroscopy (FTIR) shows a new distinct band at 1708.93 cm-1 due to C=O esterification. Scanning electron microscope (SEM) image
... Show MoreShear wave velocity is an important feature in the seismic exploration that could be utilized in reservoir development strategy and characterization. Its vital applications in petrophysics, seismic, and geomechanics to predict rock elastic and inelastic properties are essential elements of good stability and fracturing orientation, identification of matrix mineral and gas-bearing formations. However, the shear wave velocity that is usually obtained from core analysis which is an expensive and time-consuming process and dipole sonic imager tool is not commonly available in all wells. In this study, a statistical method is presented to predict shear wave velocity from wireline log data. The model concentrated to predict shear wave velocity fr
... Show MoreA variety of single-engine driven files and inematics have been introduced to improve the clinical performance of NiTi rotary files. The purpose of this in vitro study was to measure and compare the incidence of dentinal defects after root canal preparation with different single file systems.
A rapid and sensitive method for analysis of amino acid hydrolysates of nigella sativa L seed has been developed using O-phthaldialehyde(OPA ) as a pre-column derivatizing agent. OPA reagents in the presence of mercaptoethanol react rapidly with primary amino acids ( less than 60 sec.) to form isindole derivatives which easily separated with good selectivity on ODS column. Resolution of amino acid derivatives is carried out with a methanol gradient in 0.01 maqueous sodium acetate. pH 7.1 . The quantitation of amino acid derivatives is reproducible within an average relative deviation of + 1.4% the linearity for most amino acids were more than 0.9993 with detection limit of 0.2 ppm. 15 amino acid were detected in the analysis of
... Show MoreThe success of endodontic therapy is relied on radicular system cleaning, shaping, elimination of micro-organisms, and three dimensional filling of the radicular complex.This study was conducted to develop and assess new root canal sealer incorporating nano-sized bioactive glass into Gutta Flow II. The following concentration was used depend on a pilot study included adding (3%) of 45S5 bioactive glass into the Gutta Flow II. These materials were tested through assessment bioactivity. bioactivity test was undertaken after immersion of the tested samples into PBS for three days, seven days, fourteen days, and twenty eight days using FTIR too. study was found that it’s peaks was appear at level 800-1000 cm-1. The results showed that GFII gr
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в статье рассматриваются проблемы преподавания русской литературы в иракской аудитории.. Использование литературы в преподавании иностранного языка, как правило, имеет две цели. Первая-чисто лингвистическая .. Вторая цель, однако, ассоциируется больше с экстралингвистикой и представляет собой ознакомление студентов с различными аспектами русской жизни, культуры,
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