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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.

Studies show an age-related link between Alzheimer’s Disease and Type 2 Diabetes Mellitus with oxidative stress a characteristic of both. Here, methanolic fractionations and extracts of four Ayurvedic plants were assessed for their protective abilities using a number of in vitro assays. Extracts inhibited oxidative stress and reduced activity of key enzymes involved in the pathogenesis of both diseases in neuroblastoma cells.

Chronic alcohol consumption can cause cardiac myopathy, which afflicts about 500,000 Americans annually. Gunturi et al. wanted to understand the effects of alcohol on heart rate and confirm the role of nitric oxide (NO) signaling in heart rate regulation. Using the model organism Daphnia magna, a water crustacean with a large, transparent heart, they found that the heart rate of Daphnia magna was reduced after treatment with alcohol. This depression could be reversed after treatment with inhibitors of NO synthesis and signaling. Their work has important implications for how we understand alcohol-induced effects on heart rate and potential treatments to reverse heart rate depression as a result of alcohol consumption.

Wang and Gong developed a novel dynamic gene-searching algorithm called Dynamic Gene Search (DyGS) to create a gene panel for each of the 12 cancers with the highest annual incidence and death rate. The 12 gene panels the DyGS algorithm selected used only 3.5% of the original gene mutation pool, while covering every patient sample. About 40% of each gene panel is druggable, which indicates that the DyGS-generated gene panels can be used for early cancer detection as well as therapeutic targets in treatment methods.

Cardiac autonomic and structural changes may occur in temporal lobe epilepsy patients and contribute to the risk of sudden unexpected death in epilepsy patients. Choi and colleagues reviewed clinical charts to obtain patients’ lifetime seizure count, antiepileptic drug use, and history of heart disease, followed by transthoracic echocardiogram to calculate left ventricle dimensions, ejection fraction, and left ventricle mass. By comparing epilepsy patients to control subjects, they found that epilepsy patients had thinner left ventricle walls and smaller ejection fraction, but with no significant difference in left ventricle mass.

The authors found that treatment with AS20 suppressed phorbol 12-myristate 13-acetate (PMA) and 5-flurouracil (5-FU) induction of COX2 expression. We also observed AS20 treated cells showed DNA fragmentation in HeLa cells.

The authors investigate the ability of machine learning models to developing new drug-like molecules by learning desired chemical properties versus simply generating molecules that similar to those in the training set.

The authors test potential anti-inflammatory and pro-apoptotic effects of a polyherbal extract formulation on cultured breast cancer cells.

Enzyme chemotaxis is a thermodynamic phenomenon in which enzymes move along a substrate concentration gradient towards regions with higher substrate concentrations and can be used to steer nanovehicles towards targets along natural substrate concentrations. In patients with Alzheimer’s disease, a gradient of tau protein forms in the bloodstream. Tau protein is a substrate of the enzyme CDK5, which catalyzes the phosphorylation of tau protein and can travel using chemotaxis along tau protein gradients to increasing concentrations of tau and amyloid-beta proteins. The authors hypothesized that CDK5 would be able to overcome these barriers of Brownian motion and developed a quantitative model using Michaelis-Menten kinetics to define the necessary parameters to confirm and characterize CDK5’s chemotactic behavior to establish its utility in drug delivery and other applications.

Current drug discovery processes can cost billions of dollars and usually take five to ten years. People have been researching and implementing various computational approaches to search for molecules and compounds from the chemical space, which can be on the order of 1060 molecules. One solution involves deep generative models, which are artificial intelligence models that learn from nonlinear data by modeling the probability distribution of chemical structures and creating similar data points from the trends it identifies. Aiming for faster runtime and greater robustness when analyzing high-dimensional data, we designed and implemented a Hybrid Quantum-Classical Generative Adversarial Network (QGAN) to synthesize molecules.