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 study concerned with phytochemical investigation and methods of extraction and separation of active constituents from Valeriana officinalis plant cultivated in Iraq. Due to the large number of active constituents in Valeriana officinalis, it was necessary to make analytical study of its constituents to determine the chemical nature of these constituents and then determine the main classes (terpenes and iridoids) using chemical reagents specific for each class. Different organic solvents like ethanol (70%) used in soxhlet apparatus and hexane, ethyl acetate and methanol were used separately to extract the main active constituents by maceration. Through comparison between these solvents using thin layer chromatograph
... Show MoreThe complexes of the 2-hydroxy-4-Nitro phenyl piperonalidene with metal ions Cr(III), Ni(II), Pt(IV) and Zn(II) were prepared in ethanolic solution. These complexes were characterized by spectroscopic methods, conductivity, metal analyses and magnetic moment measurements. The nature of the complexes formed in ethanolic solution was study following the molar ratio method. From the spectral studies, monomer structures proposed for the nickel (II) and Zinc (II) complexes while dimeric structures for the chromium (III) and platinum (IV) were proposed. Octahedral geometry was suggested for all prepared complexes except zinc (II) has tetrahedral geometry, Structural geometries of these compounds were also suggested in gas phase by using
... Show MoreThis research presents a new study in kinetics under reactive distillation by using consecutive two – step reaction : the saponification reaction of diethyl adipate with sodium hydroxide solution . The distillation process takes the role of withdrawing the intermediate product (sodium monoethyladipate SMA) which otherwise converts to the final product of low purity.The effect of three parameters were studied through a design of experiments applying 23 factorial design. These parameters were : the mole ratio of DA to NaOH solution (0.1 and 1) , NaOH solution concentration (3 N and 8 N) , and batch time (1.5 hr. and 3.5 hr.) . The conversion of DA to sodium monoethyladipate(SMA)(intermediate product) was the effect of these pa
... Show MoreThe objective of this study is to analyze the difficulties faced by intermediate-level Iraqi students in the use of Spanish unstressed pronouns as a foreign language (ELE). Through a mixed methodology, a descriptive and explanatory analysis was conducted based on written and oral productions of B1-level students at the University of Baghdad.The results show that factors such as interference from the native language (Arabic) and English, as well as grammatical differences between Spanish and Arabic, generate difficulties in the correct use of unstressed pronouns. A contrastive teaching approach is proposed that takes advantage of students' cognitive abilities to highlight similarities and differences between both languages.This stu
... Show MoreA tunable band pass filter based on fiber Bragg grating sensor using an in-fiber Mach-Zender interferometer with dual micro-cavities is presented. The micro-cavity was formed by splicing together a conventional single-mode fiber and a solid core photonic crystal fiber (SCPCF) with simple arc discharge technique. Different parameters such as arc power, length of the SCPCF and the overlap gap between samples were considered to control the fabrication process. The ellipsoidal air-cavity between the two fibers forms Fabry-Perot cavity. The diffraction loss was very low due to short cavity length. Ellipsoidal shape micro-cavities were experimentally achieved parallel to the propagation axis having dimensions of (24.92 – 62.32) μm of width
... Show More<span lang="EN-US">The need for robotics systems has become an urgent necessity in various fields, especially in video surveillance and live broadcasting systems. The main goal of this work is to design and implement a rover robotic monitoring system based on raspberry pi 4 model B to control this overall system and display a live video by using a webcam (USB camera) as well as using you only look once algorithm-version five (YOLOv5) to detect, recognize and display objects in real-time. This deep learning algorithm is highly accurate and fast and is implemented by Python, OpenCV, PyTorch codes and the Context Object Detection Task (COCO) 2020 dataset. This robot can move in all directions and in different places especially in
... Show MoreThe research aims to design a narrow-band frequency drive amplifier (1.5GHz -1.6GHz), which is used to boost the transmitter amplifier's input signal or amplify the GPS, GlONASS signals at the L1 band.
The Power Amplifier printed circuit board (PCB) prototype was designed using InGaP HBT homogeneous technology transistor and GaAs Heterojunction Bipolar Transistor (HBT) transistor. Two models have been compared; one of the models gave 16dB gain, and the other gave 23dB when using an input power signal (-15dBm). The PCB consumes 2.4W of power and has a physical dimension of 11 x 4 cm.
