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In-silico design, molecular docking, molecular dynamic simulations, Molecular mechanics with generalised Born and surface area solvation study, and pharmacokinetic prediction of novel diclofenac as anti-inflammatory compounds
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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.

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Publication Date
Wed Feb 01 2023
Journal Name
Journal Of Medicinal And Chemical Sciences
Highly Thermally Stable and Biologically Active Compounds Prepared To Be Polymer Stabilizers Consisting Of a Schiff Base and Its Complexes Derived From 2-Hydroxynaphthaldehyde
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Antibiotic resistance has been a growing worldwide public health issue. The World Health Organization (WHO) has stated that the search for new antibiotics is slow, while antibiotic resistance is growing. WHO has also declared that antibiotic resistance is one of the top 10 global public health threats facing humanity in the 21st century. Therefore, this review discusses the potential of metal-based drugs as antibacterial agents from the period of the early 2000s to date. The review reveals that a lot of preliminary work has been done to assess these as potential drugs. However, their mode of action is faintly described. Furthermore, a few examples of metal-based drugs assessed for their modes of action are described. These compounds are ide

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Publication Date
Sun Jan 02 2022
Journal Name
Journal Of Medicinal And Chemical Sciences
Microwave synthesis schiff Base from Drug and 1,10-phenanthroline/8_Hydroxy quinoline as a Co- ligand with complexes:cytotoxic, Antimicrobial, and DNA Interaction Efficacy
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Publication Date
Wed Jun 30 2021
Journal Name
Iraqi Journal Of Market Research And Consumer Protection
DEVELOPING SOFT CHEESE INDUSTRY SUPPORTED WITH MEDICINAL HERBS AS FUNCTIONAL FOOD: DEVELOPING SOFT CHEESE INDUSTRY SUPPORTED WITH MEDICINAL HERBS AS FUNCTIONAL FOOD
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ABSTRACT

          Herbs and spices have long been used to support various food products, including dairy products because of their flavoring, taste, texture and general appearance as well as therapeutic properties such as antioxidant activities, infections, microbes, anti-diabetes and hypertension. Therefore, this study aimed to demonstrate the effect of adding ginger, cinnamon, lycopene extract and olive oil on the physiochemical properties, the quality of the soft cheese produced and the extent of its acceptance by the Iraqi consumer, who prefers this product in abundance to other types of cheese. So, this study was prepared

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Publication Date
Wed Jan 24 2018
Journal Name
The Journal Of Physical Chemistry C
Novel Approach for Fabricating Transparent and Conducting SWCNTs/ITO Thin Films for Optoelectronic Applications
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Publication Date
Tue Dec 05 2023
Journal Name
Baghdad Science Journal
A Novel System for Confidential Medical Data Storage Using Chaskey Encryption and Blockchain Technology
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Secure storage of confidential medical information is critical to healthcare organizations seeking to protect patient's privacy and comply with regulatory requirements. This paper presents a new scheme for secure storage of medical data using Chaskey cryptography and blockchain technology. The system uses Chaskey encryption to ensure integrity and confidentiality of medical data, blockchain technology to provide a scalable and decentralized storage solution. The system also uses Bflow segmentation and vertical segmentation technologies to enhance scalability and manage the stored data. In addition, the system uses smart contracts to enforce access control policies and other security measures. The description of the system detailing and p

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Publication Date
Sun Jan 01 2023
Journal Name
E3s Web Of Conferences
Comparing the Design Alternatives Using Building Information Model (BIM) and Constructability in Iraqi Construction Projects
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The Iraqi construction industry suffers from many issues that lead to many design errors, clashes, delays and cost overruns. Therefore, applying constructability will prevent these issues from happening, as it has proven its positive effect in different projects around the world. The goal of this paper is to use building information modelling (BIM) to assess the constructability, provide the opportunities for the project stakeholders to choose the best constructable design alternative and find the affection of applying constructability on project cost. The practical side of this research consists of two parts: in the first part, 37 factors are collected from the literature review as factors that effect on constructability. After tha

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Publication Date
Mon Jun 15 2020
Journal Name
Al-academy
Biophysics and its scientific data in industrial product design: جاسم خزعل العقيلي -علاء نجم عبود
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  The current research discussed biophysics data as a theoretical and applied knowledge base linking industrial design with the natural sciences at the level of applied strategies through which we can enrich the knowledge base of industrial design. The research focused on two main aspects of the scientific references for biophysics, namely: electromagnetism, and biomechanics. According to the performance and functional applications in designing the functions of industrial products at the electromagnetic level, it was found that remote sensing applications: such as fire sensors that were adopted from the insect (Black Beetle) and that their metaphors enable them to hear fire, and collision sensors, which were adopted from the insect

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Publication Date
Fri Jan 01 2021
Journal Name
Materials Today: Proceedings
Influence of design anode and cathode channel on (PEMFC) fuel cell performance
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Publication Date
Sun Dec 01 2013
Journal Name
Diyala Journal Of Engineering Sciences
Design and Simulation of parallel CDMA System Based on 3D-Hadamard Transform
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Future wireless systems aim to provide higher transmission data rates, improved spectral efficiency and greater capacity. In this paper a spectral efficient two dimensional (2-D) parallel code division multiple access (CDMA) system is proposed for generating and transmitting (2-D CDMA) symbols through 2-D Inter-Symbol Interference (ISI) channel to increase the transmission speed. The 3D-Hadamard matrix is used to generate the 2-D spreading codes required to spread the two-dimensional data for each user row wise and column wise. The quadrature amplitude modulation (QAM) is used as a data mapping technique due to the increased spectral efficiency offered. The new structure simulated using MATLAB and a comparison of performance for ser

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Publication Date
Fri Feb 27 2026
Journal Name
Journal Of Engineering
Design and Implementation of ICT-Based Recycle-Rewarding System for Green Environment
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