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As the world moves towards more eco-friendly methods for chemical synthesis, there's a strong interest in employing enzymes in chemical synthetic processes. Here, the authors explore how the activity of enzymes such as trypsin, lipase and nattokinase is affected by the electronic effects of the substrate they are acting on.

Naturally occurring neuroactive alkaloids are often studied for their potential to treat Neurological diseases. This team of students study Rivastigmine, a potent cholinesterase inhibitor that is a synthetic analog of physostigmine, which comes from the Calabar bean plant Physostigma venenosum. By comparing the effects of optimized synthetic analogs to the naturally occurring alkaloid, they determine the most favorable analog for inhibition of acetylcholinesterase (AChE), the enzyme that breaks down the neurotransmitter acetylcholine (ACh) to terminate neuronal transmission and signaling between synapses.

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.

Malaria is a major public health issue, especially in developing countries, and vector control is a major facet of malaria eradication efforts. Recently, sterile insect technique (SIT), or the release of sterile mosquitoes into the wild, has shown significant promise as a method of keeping vector populations under control. In this study, the authors investigate the Anopheles gambiae transglutaminase 3 protein (AgT3), which is essential to the mating of the Anopheles mosquito. They show that an active site mutation is able to abolish the activity of the AgT3 enzyme and propose it as a potential target for chemosterilant inhibitors.

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.

One disadvantage of antibiotic therapy is the potential for unpleasant gastrointestinal side effects. Here, the authors test whether some common antibiotics directly interfere with the digestion of protein, fat, or sugars. This study provides motivation to more carefully investigate the interactions between antibiotics and gut enzymes in order to inform treatment decisions and improve patient outcomes.

Catalase is a biocatalyst used to break down toxic hydrogen peroxide into water and oxygen in industries such as cheese and textiles. Improving the efficiency of catalase would help us to make some industrial products, such as cheese, less expensively. The best way to maintain catalase’s conformation, and thus enhance its activity, is to immobilize it. The primary goal of this study was to find a new way of immobilizing catalase.

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.

In this study, the authors investigate the effect of a herbal formulation on Cyclooxygenase-2 (COX-2) expression in cancer cells. High levels of COX-2 correlates with worsened cancer outcomes and the authors hypothesize that the formulation will inhibit COX-2 levels.

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.