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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
Sun Mar 31 2024
Journal Name
Iraqi Geological Journal
Permeability Prediction and Facies Distribution for Yamama Reservoir in Faihaa Oil Field: Role of Machine Learning and Cluster Analysis Approach
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Empirical and statistical methodologies have been established to acquire accurate permeability identification and reservoir characterization, based on the rock type and reservoir performance. The identification of rock facies is usually done by either using core analysis to visually interpret lithofacies or indirectly based on well-log data. The use of well-log data for traditional facies prediction is characterized by uncertainties and can be time-consuming, particularly when working with large datasets. Thus, Machine Learning can be used to predict patterns more efficiently when applied to large data. Taking into account the electrofacies distribution, this work was conducted to predict permeability for the four wells, FH1, FH2, F

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Publication Date
Wed Mar 24 2021
Journal Name
Ieee Access
Smart IoT Network Based Convolutional Recurrent Neural Network With Element-Wise Prediction System
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An Intelligent Internet of Things network based on an Artificial Intelligent System, can substantially control and reduce the congestion effects in the network. In this paper, an artificial intelligent system is proposed for eliminating the congestion effects in traffic load in an Intelligent Internet of Things network based on a deep learning Convolutional Recurrent Neural Network with a modified Element-wise Attention Gate. The invisible layer of the modified Element-wise Attention Gate structure has self-feedback to increase its long short-term memory. The artificial intelligent system is implemented for next step ahead traffic estimation and clustering the network. In the proposed architecture, each sensing node is adaptive and able to

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Publication Date
Tue Jun 15 2021
Journal Name
Al-academy
The Relations Of Design And The Role Of It Making The Idea For Fashion Design
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Publication Date
Thu Mar 30 2017
Journal Name
Iraqi Journal Of Pharmaceutical Sciences ( P-issn 1683 - 3597 E-issn 2521 - 3512)
Anti-fungal Activity of Punica Granatum I.peels Powder and Extracts from Pathogenic Samples
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Thirty five samples were collected from patients (1-30) years old, suffered from, infected skin , rushes, boils , oral thrush, anal & vaginal itches.  Candida albicans 57.3% (20 isolates) and Candida tropicalis 22.5% (8 isolates) Aspergillus  fumegatus 11.5% (4 isolates)   Aspergillus nigar 8.7%(3 isolates) , were isolated & identified from these samples.  Alcoholic & water hot extracts of the punica granatum (Pomegranate) peels as well as the dried powder were prepared.  The anti-fungal activity of the extracts was evaluated by means of the agar-well diffusion assay. The extract exhibited potent activity against yeast. The Minimum inhibitory concentra

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Publication Date
Tue Oct 29 2024
Journal Name
Current Drug Therapy
Current Nanotechnological Strategies for Delivery of Anti-Retroviral Drugs: Overview and Future Prospects
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Abstract:

Globally, over forty million people are living with Human Immunodeficiency Viral (HIV) infections. Highly Active Antiretroviral Therapy (HAART) consists of two or three Antiretroviral (ARV) drugs and has been used for more than a decade to prolong the life of AIDS-diagnosed patients. The persistent use of HAART is essential for effectively suppressing HIV replication. Frequent use of multiple medications at relatively high dosages is a major reason for patient noncompliance and an obstacle to achieving efficient pharmacological treatment. Despite strict compliance with the HAART regimen, the eradication of HIV from the host remains unattainable. Anatomical and Intracellular viral reservo

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Publication Date
Tue Oct 01 2024
Journal Name
The Saudi Dental Journal
Different pulp capping agents and their effect on pulp inflammatory response: A narrative review
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Publication Date
Thu Mar 15 2018
Journal Name
Journal Of Baghdad College Of Dentistry
The Surface Hardness Measurement of Stone and Improved Die Stone After the Addition of a Mixture of Chemical Additives with Different Proportion
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Background: Incorporation of chemical additives has long been a technique used to improve properties of the gypsum products. The purpose of this work was to study the effects of adding a combination of gum Arabic and calcium hydroxide to a type III dental stone and type IV improved die stone with different proportion. The effect on water/powder ratio, and surface hardness was determined. Material and method: Both material stone and die stone were blended with two proportion of additives so that each material was mixed twice but with different proportion of gum Arabic (0.1% and 0.2%) and calcium hydroxide (0.5 % and 0.3%). Data for hardness were subjected to two-way analysis of variance. Results: The results revealed that the chemical additi

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Publication Date
Mon Dec 30 2013
Journal Name
Iraqi Journal Of Chemical And Petroleum Engineering
Permeability Prediction of Un-Cored Intervals Using FZI Method and Matrix Density Grouping Method: A Case Study of Abughirab Field/Asmari FM., Iraq
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Knowledge of permeability is critical for developing an effective reservoir description. Permeability data may be calculated from well tests, cores and logs. Normally, using well log data to derive estimates of permeability is the lowest cost method. This paper will focus on the evaluation of formation permeability in un-cored intervals for Abughirab field/Asmari reservoir in Iraq from core and well log data. Hydraulic flow unit (HFU) concept is strongly related to the flow zone indicator (FZI) which is a function of the reservoir quality index (RQI). Both measures are based on porosity and permeability of cores. It is assumed that samples with similar FZI values belong to the same HFU. A generated method is also used to calculate permea

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Publication Date
Sat Mar 01 1997
Journal Name
Polymer-plastics Technology And Engineering
Feasibility of Dynamic Acid Corrosion Control in Oil Well Tubing
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Publication Date
Sun Mar 15 2020
Journal Name
Journal Of The College Of Education For Women
The Use of English as Lingua Franca in the Classes of UKM: as A Case of Study
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           English has for long been one of the most widely used media of communication globally, especially in the Malaysian universities. It has been termed as a Lingua Franca because it is shared with other languages which are considered first languages by different speakers. For this reason, English as a Lingua Franca (ELF) has attracted a number of researchers to investigate its variety via other languages in various communities. The objective of this paper is therefore to establish the strategies which are employing by the international students at the National University of Malaysia/ UniversitiKebangsaan Malaysia (UKM) as an example of one of the Malaysian universities; when they e

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