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.

Long hospital stays can be stressful for the patient for many reasons. We hypothesized that age would be the greatest predictor of hospital stay among patients who underwent orthopedic surgery. Through our models, we found that severity of illness was indeed the highest factor that contributed to determining patient length of stay. The other two factors that followed were the facility that the patient was staying in and the type of procedure that they underwent.

In this study, the authors investigate differences in psychological outcomes from patients who undergo different surgical procedures.

PDE8, a type of phosphodiesterase (PDE), is proven to be crucial in various cellular activities and physiological activities by influencing second messenger systems. It is involved in a wide range of diseases, including Alzheimer’s disease and various heart diseases. However, there is limited information about PDE8 selective inhibitors. This work aimed to improve the solubility and yield of PDE8 in the supernatant by exploring suitable culture conditions, including temperatures and different additives.

Polo-like kinase 1 (Plk1) is a master regulator of mitosis, initiating key steps of cell cycle regulation, and its overexpression is associated with certain types of cancer. In this study, the authors carefully designed peptides that were able to bind to Plk1 at a location that is important for its proper localization and function. Future studies could further develop these peptides to selectively target Plk1 in cancer cells and induce mitotic arrest.

The energy of an atom is extremely useful in nuclear physics and reaction mechanism pathway determination but is challenging to compute. This work aimed to synthesize regression models for Pople Gaussian expansions of Slater-type Orbitals (STO-nG) atomic energy vs. atomic number scatter plots to allow for easy approximation of atomic energies without using computational chemistry methods. The data indicated that of the regressions, sinusoidal regressions most aptly modeled the scatter plots.

With the advance of technology, artificial intelligence (AI) is now applied widely in society. In the study of AI, machine learning (ML) is a subfield in which a machine learns to be better at performing certain tasks through experience. This work focuses on the convolutional neural network (CNN), a framework of ML, applied to an image classification task. Specifically, we analyzed the performance of the CNN as the type of neural activation function changes.

Manufacturers that produce products using fused filament fabrication (FFF) 3D printing technologies have control of numerous build parameters. This includes the number of solid layers on the exterior of the product, the percentage of material filling the interior volume, and the many different types of infill patterns used to fill their interior.This study investigates the hypothesis that as the density of the part increases, the mechanical properties will improve at the expense of build time and the amount of material required.

Cancer is often caused by improper function of a few proteins, and sometimes it takes only a few proteins to malfunction to cause drastic changes in cells. Here the authors look at the genes that were mutated in patients with a type of pancreatic cancer to identify proteins that are important in causing cancer. They also determined which proteins currently lack effective treatment, and suggest that certain proteins (named KRAS, CDKN2A, and RBBP8) are the most important candidates for developing drugs to treat pancreatic cancer.

Here, the authors sought to develop a new metric to evaluate the efficacy of baseball pitchers using machine learning models. They found that the frequency of balls, was the most predictive feature for their walks/hits allowed per inning (WHIP) metric. While their machine learning models did not identify a defining trait, such as high velocity, spin rate, or types of pitches, they found that consistently pitching within the strike zone resulted in significantly lower WHIPs.