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Development of a novel machine learning platform to identify structural trends among NNRTI HIV-1 reverse transcriptase inhibitors

Ashok et al. | Jun 24, 2022

Development of a novel machine learning platform to identify structural trends among NNRTI HIV-1 reverse transcriptase inhibitors

With advancements in machine learning a large data scale, high throughput virtual screening has become a more attractive method for screening drug candidates. This study compared the accuracy of molecular descriptors from two cheminformatics Mordred and PaDEL, software libraries, in characterizing the chemo-structural composition of 53 compounds from the non-nucleoside reverse transcriptase inhibitors (NNRTI) class. The classification model built with the filtered set of descriptors from Mordred was superior to the model using PaDEL descriptors. This approach can accelerate the identification of hit compounds and improve the efficiency of the drug discovery pipeline.

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Development and Implementation of Enzymatic and Volatile Compound-based Approaches for Instantaneous Detection of Pathogenic Staphylococcus aureus

Nori et al. | Feb 20, 2021

Development and Implementation of Enzymatic and Volatile Compound-based Approaches for Instantaneous Detection of Pathogenic <i>Staphylococcus aureus</i>

Staphylococcus aureus (S. aureus) has a mortality rate of up to 30% in developing countries. The purpose of this experiment was to determine if enzymatic and volatile compound-based approaches would perform more quickly in comparison to existing S. aureus diagnostic methods and to evaluate these novel methods on accuracy. Ultimately, this device provided results in less than 30 seconds, which is much quicker than existing methods that take anywhere from 10 minutes to 48 hours based on approach. Statistical analysis of accuracy provides preliminary confirmation that the device based on enzymatic and volatile compound-based approaches can be an accurate and time-efficient tool to detect pathogenic S. aureus.

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Development of a Novel Treatment Strategy to Treat Parkinsonian Neurodegeneration by Targeting Both Lewy Body Aggregation and Dopaminergic Neuronal Degradation in a Drosophila melanogaster Model

Sama et al. | Sep 25, 2019

Development of a Novel Treatment Strategy to Treat Parkinsonian Neurodegeneration by Targeting Both Lewy Body Aggregation and Dopaminergic Neuronal Degradation in a <em>Drosophila melanogaster</em> Model

In this article the authors address the complex and life quality-diminishing neurodegenerative disease known as Parkinson's. Although genetic and/or environmental factors contribute to the etiology of the disease, the diagnostic symptoms are the same. By genetically modifying fruit flies to exhibit symptoms of Parkinson's disease, they investigate whether drugs that inhibit mitochondrial calcium uptake or activate the lysosomal degradation of proteins could improve the symptoms of Parkinson's these flies exhibit. The authors report the most promising outcome to be that when both types of drugs were used together. Their data provides encouraging evidence to support further investigation of the utility of such drugs in the treatment of human Parkinson's patients.

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Development of Two New Efficient Means of Wastewater Treatment

Bao et al. | Feb 06, 2014

Development of Two New Efficient Means of Wastewater Treatment

The water we use must be treated and cleaned before we release it back into the environment. Here, the authors investigate two new techniques for purifying dissolved impurities from waste water. Their findings may give rise to more cheaper and more efficient water treatment and help keep the planet greener.

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Computational development of aryl sulfone compounds as potential NNRTIs

Zhang et al. | Oct 12, 2022

Computational development of aryl sulfone compounds as potential NNRTIs

Non-nucleoside reverse transcriptase inhibitors (NNRTIs) are allosteric inhibitors that bind to the HIV reverse transcriptase and prevent replication. Indolyl aryl sulfones (IAS) and IAS derivatives have been found to be highly effective against mutant strains of HIV-1 reverse transcriptase. Here, we analyzed molecules designed using aryl sulfone scaffolds paired to cyclic compounds as potential NNRTIs through the computational design and docking of 100 novel NNRTI candidates. Moreover, we explored the specific combinations of functional groups and aryl sulfones that resulted in the NNRTI candidates with the strongest binding affinity while testing all compounds for carcinogenicity. We hypothesized that the combination of an IAS scaffold and pyrimidine would produce the compounds with the best binding affinity. Our hypothesis was correct as the series of molecules with an IAS scaffold and pyrimidine exhibited the best average binding affinity. Additionally, this study found 32 molecules designed in this procedure with higher or equal binding affinities to the previously successful IAS derivative 5-bromo-3-[(3,5-dimethylphenyl)sulfonyl]indole-2-carboxyamide when docked to HIV-1 reverse transcriptase.

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The Development of a Highly Sensitive Home Diagnosis Kit for Group A Streptococcus Bacteria (GAS)

Mai et al. | Dec 05, 2018

The Development of a Highly Sensitive Home Diagnosis Kit for Group A Streptococcus Bacteria (GAS)

In this article, Mai et al. have developed a do-it-yourself kit for the detection of Strep A bacterial infections. While Strep A infections require antibiotic administration, viral infections, which can present with similar symptoms, often resolve on their own. The problem with delayed antibiotic treatment is an increasing risk of complications. Currently an accurate diagnosis requires that patients make the trip to the hospital where sensitive tests can be performed. The method described here, bundled into a commercially available kit, could help speed up the identification of such bacterial infections. When presented with symptoms of a sore throat and fever, you could just buy the kit at your local pharmacy, perform the simple yet highly accurate and sensitive test, and know whether an urgent trip to the doctor's for an antibiotic prescription is necessary. How convenient!

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The Development and Maximization of a Novel Photosynthetic Microbial Fuel Cell Using Rhodospirillum rubrum

Gomez et al. | Mar 02, 2014

The Development and Maximization of a Novel Photosynthetic Microbial Fuel Cell Using <em>Rhodospirillum rubrum</em>

Microbial fuel cells (MFCs) are bio-electrochemical systems that utilize bacteria and are promising forms of alternative energy. Similar to chemical fuel cells, MFCs employ both an anode (accepts electrons) and a cathode (donates electrons), but in these devices the live bacteria donate the electrons necessary for current. In this study, the authors assess the functionality of a photosynthetic MFC that utilizes a purple non-sulfur bacterium. The MFC prototype they constructed was found to function over a range of environmental conditions, suggesting its potential use in industrial models.

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Quantitative analysis and development of alopecia areata classification frameworks

Dubey et al. | Jun 03, 2024

Quantitative analysis and development of alopecia areata classification frameworks

This article discusses Alopecia areata, an autoimmune disorder causing sudden hair loss due to the immune system mistakenly attacking hair follicles. The article introduces the use of deep learning (DL) techniques, particularly convolutional neural networks (CNN), for classifying images of healthy and alopecia-affected hair. The study presents a comparative analysis of newly optimized CNN models with existing ones, trained on datasets containing images of healthy and alopecia-affected hair. The Inception-Resnet-v2 model emerged as the most effective for classifying Alopecia Areata.

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Effect of Increasing Concentrations of Cannabidiol (CBD) on Hatching, Survival and Development of Artemia salina

Rabbani et al. | Jul 27, 2020

Effect of Increasing Concentrations of Cannabidiol (CBD) on Hatching, Survival and Development of <em>Artemia salina</em>

Cannabidiol, or CBD, is a widely available over the counter treatment used for various medical conditions. However, CBD exerts its effects on the endocannabinoid system, which is involved in neural maturation, and could potentially have adverse effects on brain development. Here, the impact of CBD on the development of brine shrimp (Artemia salina) was assessed. Differences in dose responses were observed.

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