Human immunodeficiency virus (HIV), which affects tens of millions of individuals worldwide, can lead to acquired immunodeficiency syndrome (AIDS). While there is currently no cure for HIV, the development of small molecule antiretroviral agents has greatly improved the prognosis of infected individuals, especially in developed countries. Here, the authors employ homology modeling and molecular docking towards the identification of novel rilpivirine analogs that retain high binding affinity to clinically relevant rilpivirine-resistant mutations of the HIV reverse transcriptase enzyme.

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.

Mosquito-borne diseases are a major issue across the world, and the objective for this project was to determine the characteristics that make some communities more susceptible to these diseases than others. The authors identified and studied characteristics that make communities susceptible to mosquito-borne diseases, including water in square miles, average temperature, population, population density, and poverty rates per county. They found that the population of a county is the best indicator of the prevalence of mosquito-borne diseases.

In this study, the authors use bioinformatic approaches to characterize the mirror neurons, which are active when performing and seeing certain actions. They also investigated whether mirror neuron impairment was connected to neural degenerative diseases and psychiatric disorders.

Here, based on the identification of androgapholide as a potential therapeutic treatment against cancer, Alzheimer's disease, diabetes, and multiple sclerosis, due to its ability to inhibit a signaling pathway in immune system function, the authors sought ways to optimize the natural product human systems by manipulating its chemical structure. Through the semisynthesis of a natural product along with computational studies, the authors developed an understanding of the kinetic mechanisms of andrographolide and semisynthetic analogs in the context of Michael additions.

Minimal Change Disease (MCD) is a degenerative kidney disease. Researchers know very little about the cause of this disorder, however some research has suggested that T lymphocytes may be involved. In this study, the authors measure CD4 and CD8 T cell subpopulations in patients with MCD to investigate whether irregular T lymphocyte populations may be involved in MCD pathogenesis.

Coronary heart disease (CHD) is a global disease that causes fatal buildup of plaque in the arteries. Currently stents are placed in the artery for many patients with CHD to support proper blood flow. Here, the authors build a system to explore how the shape of the stent affects blood flow rate, a finding that can help optimize stents for patients.

Alzheimer’s disease (AD) is a type of dementia that affects more than 5.5 million Americans, and there are no approved treatments that can delay the advancement of the disease. In this work, Xu and Mitchell test the effects of various herbal extracts (bugleweed, hops, sassafras, and white camphor) on Aβ_1-40 peptide levels in human neuroblastoma cells. Their results suggest that bugleweed may have the potential to reduce Aβ_1-40 levels through its anti-inflammatory properties.

Coronary Artery Disease (CAD) is the leading cause of death in the United States, and 81% of Acute Kidney Injury (AKI) patients in the renal fibrosis stage later develop CAD. In this study, Mathew and Joykutty aimed to create a cost-effective strategy to treat AKI and thus prevent CAD using a model of the zebrafish, Danio rerio. They first tested whether AKI is induced in Danio rerio upon exposure to environmental toxins, then evaluated nitrotyrosine as an early biomarker for toxin-induced AKI. Finally, they evaluated 4 treatments of renal fibrosis, the last stage of AKI, and found that the compound SB431542 was the most effective treatment (reduced fibrosis by 99.97%). Their approach to treating AKI patients, and potentially prevent CAD, is economically feasible for translation into the clinic in both developing and developed countries.

The diagnosis of malaria remains one of the major hurdles to eradicating the disease, especially among poorer populations. Here, the authors use machine learning to improve the accuracy of deep learning algorithms that automate the diagnosis of malaria using images of blood smears from patients, which could make diagnosis easier and faster for many.