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In this study, the authors use high-throughput virtual screening to design and evaluate a set of non-nucleoside reverse transcriptase inhibitors for binding affinity to the protein reverse transcriptase. These studies have important applications toward HIV therapies.

Ischemic stroke occurs when blood flow to the brain is interrupted, causing brain damage. This study investigated the effectiveness of different NOX inhibitors as treatments for ischemic stroke in silico. The results help corroborate previous in vivo and in vitro studies in an in silico format, and can be used towards developing drugs to treat ischemic stroke.

Kalirin is a guanine nucleotide exchange factor (GEF) for the GTPase RAC1, linked to schizophrenia and Alzheimer’s Disease. It plays a crucial role in synaptic plasticity by regulating dendritic spine formation and actin cytoskeleton remodeling, which are essential for creating new synapses. Authors developed two novel compounds targeting kalirin, confirming that predictive modeling can indicate biological activity.

One important factor that contributes to human cancers is accumulated damage to cells' DNA due to the oxidative stress caused by free radicals. In this study, the authors investigate the effects of several different tea leaf extracts on oxidative stress in cultured human prostate cells to see if antioxidants in the tea leaves could help protect cells from this type of DNA damage. They found that all four types of tea extract (as well as direct application of the antioxidant EGCG) improved the outcomes for the cultured cells, with white tea extract having the strongest effect. This research suggests that tea extracts and the antioxidants that they contain may have applications in the treatment of the many diseases associated with cellular DNA damage, including cancer.

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.

Here, seeking to address the growing threat of multidrug-resistant bacteria (MDR). the authors used in silico virtual screening to target MDR Pseudomonas aeruginosa. They considered a key protein in its biosynthesis and virtually screened 20,000 candidates and 30 derivatives of brequinar. In the end, they identified a possible candidate with the highest degree of potential to inhibit the pathogen's lipid A synthesis.

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.

This study examined the effects of stress and selective serotonin reuptake inhibitors (SSRIs) on a measure of astrocyte reactivity in nonhuman primate (NHP) models of stress. Results showed that chronic separation stress in NHPs leads to increased signs of astrogliosis in the NHP hippocampus. The findings were consistent with the hypotheses that hippocampal astrogliosis is an important mechanism in stress-induced cognitive and behavioral deficits.

The authors looked at the effect of music therapy on visually impaired youth. They found that culturally relevant curricula is an important consideration while also showing that broadly music therapy enhances working memory, emotional well-being and inhibitory control.

With climate change and rising sea levels, south Brooklyn is exposed to massive flooding and intense precipitation. Previous research discovered that flooding shifts plant species distribution, decreases soil pH, and increases salt concentration, nitrogen, phosphorus, and potassium levels. The authors predicted a decreasing trend from Zone 1 to 6: high-pH, high-salt, and high-nutrients in more flood-prone areas to low-pH, low-salt, and low-nutrient in less flood-prone regions. They performed DNA barcoding to identify plant species inhabiting flood zones with expectations of decreasing salt tolerance and moisture uptake by plants' soil from Zones 1-6. Furthermore, they predicted an increase in invasive species, ultimately resulting in a decrease in biodiversity. After barcoding, they researched existing information regarding invasiveness, ideal soil, pH tolerance, and salt tolerance. They performed soil analyses to identify pH, nitrogen (N), phosphorus (P), and potassium (K) levels. For N and P levels, we discovered a general decreasing trend from Zone 1 to 6 with low and moderate statistical significance respectively. Previous studies found that soil moisture can increase N and P uptake, helping plants adopt efficient resource-use strategies and reduce water stress from flooding. Although characteristics of plants were distributed throughout all zones, demonstrating overall diversity, the soil analyses hinted at the possibility of a rising trend of plants adapting to the increase in flooding. Future expansive research is needed to comprehensively map these trends. Ultimately, investigating trends between flood zones and the prevalence of different species will assist in guiding solutions to weathering climate change and protecting biodiversity in Brooklyn.