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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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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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The Effect of Concentration on the Pressure of a Sodium Chloride Solution Inside Dialysis Tubing

Dye et al. | Nov 13, 2018

The Effect of Concentration on the Pressure of a Sodium Chloride Solution Inside Dialysis Tubing

In this study, the authors investigate the effects of sodium levels on blood pressure, one of the most common medical problems worldwide. They used a simulated blood vessel constructed from dialysis tubing to carefully analyze pressure changes resulting from various levels of sodium in the external solution. They found that when the sodium concentration in the simulated blood vessel was higher than the external fluid, internal pressure increased, while the reverse was true when the sodium concentration was lower than in the surrounding environment. These results highlight the potential for sodium concentration to have a significant effect on blood pressure in humans by affecting the rate of osmosis across the boundaries of actual blood vessels.

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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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How planarians are affected by mouthwash and cough syrup

Mebane et al. | Nov 14, 2021

How planarians are affected by mouthwash and cough syrup

Since cough syrup and mouthwash are commonly used items and often end up flushed down the drain or toilet, they can eventually find their way into into freshwater waterways which can be harmful to many marine organisms, such as planarians (aquatic flatworms). To investigate the effects of these substances on planarians, the authors considered different concentrations of Listerine mouthwash and Robitussin syrup along with their active ingredients. By using a behavioral assay, they identified that the active ingredients of cough syrup detrimentally affect planarian behavior. They suggest that these findings could be used to guide disposal methods to lessen detrimental effects on aquatic life.

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Behavioral Longevity: The Impact of Smoking, Alcohol Consumption, and Obesity on Life Expectancy

Han et al. | Oct 03, 2019

Behavioral Longevity: The Impact of Smoking, Alcohol Consumption, and Obesity on Life Expectancy

In this article, the authors look into what is already known about the factor affecting longevity and determine the importance of behavioral factors including alcohol consumption, smoking, and obesity on longevity. The authors quantify data from over 150 countries and, interestingly, find that the impact each factor has on longevity is at least in part dependent on the country's economic development status. Overall, they conclude that an average person’s life expectancy can increase by more than 3 years if smoking and alcohol consumption is reduced by a half and weight is decreased by 10%.

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Green Tea Extract as an Environmentally Friendly Antibacterial Agent Against Pseudomonas syringae pv. tomato on Plants

Lo et al. | Oct 27, 2015

Green Tea Extract as an Environmentally Friendly Antibacterial Agent Against <i>Pseudomonas syringae pv. tomato </i>on Plants

Plant pathogens can cause significant crop loss each year, but controlling them with bactericides or antibiotics can be costly and may be harmful to the environment. Green tea naturally contains polyphenols, which have been shown to have some antimicrobial properties. In this study, the authors show that green tea extract can inhibit growth of the plant pathogen Pseudomonas syringae pv. tomato and may be useful as an alternative bactericide for crops.

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Impact of Population Density and Elevation on Tuberculosis Spread and Transmission in Maharashtra, India

Rao et al. | Nov 07, 2021

Impact of Population Density and Elevation on Tuberculosis Spread and Transmission in Maharashtra, India

India accounts for over 2.4 million recorded cases of tuberculosis, about 26% of the world’s cases. This research ascertained the bearing of both the population density and the average elevation above mean sea level (MSL) on the number of cases of TB recorded by the districts in Maharashtra, India. The results found a strong positive correlation between the number of TB cases per thousand people and the population density and a strong negative correlation between the number of TB cases per thousand people and the average elevation above MSL.

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Utilizing 25-Hydroxyvitamin D3 to prevent the appearance of diabetic-like phenotypes in Drosophila melanogaster

Zaverchand et al. | Sep 20, 2021

Utilizing 25-Hydroxyvitamin D3 to prevent the appearance of diabetic-like phenotypes in Drosophila melanogaster

This study aimed to assess the role of 25-hydroxyvitamin D3 solution, at varying concentrations, in protecting vertical transmission of diabetic-like phenotypes. We hypothesized that the highest concentration of vitamin D solution (55 ng/mL) would be most effective in having a protective role. The results indicated that the hypothesis was partially supported; overall, all three concentrations of the vitamin D solution administered to the flies reared on HSDs had a protective effect, to varying extents.

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A Novel Method for Assessment of Proprioception

Trevithick et al. | Jun 22, 2018

A Novel Method for Assessment of Proprioception

Trevithick & Park were interested in whether proprioception, the sense of the relative position of body parts and movement, differed between varsity and non-varsity athletes, as well as between the sport practiced. The authors found that there was no correlation between athleticism and better proprioception, but that dancers had superior proprioceptive abilities compared to those that practiced other sports.

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