Browse Articles

Berberine, a natural product alkaloid, and its analogs have a wide range of medicinal properties, including antibacterial and anticancer effects. Here, the authors explored a library of alkyl or aryl berberine analogs to probe binding to double-stranded and G-quadruplex DNA. They determined that the nature of the substituent, the position of the substituent, and the nucleic acid target affect the free energy of binding of berberine analogs to DNA and G-quadruplex DNA, however berberine analogs did not result in net stabilization of G-quadruplex DNA.

In this article, Harvell and Nicholson hypothesized that increased ocean acidity would decrease the photosynthetic ability of Chaetoceros gracilis, a diatom prolific in Monterey Bay, because of the usually corrosive effects of carbonic acid on both seashells and cells’ internal structures. They altered pH of algae environments and measured the photosynthetic ability of diatoms over four days by spectrophotometer. Overall, their findings indicate that C. gracilis may become more abundant in Monterey Bay as the pH of the ocean continues to drop, potentially contributing to harmful algal blooms.

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.

The authors looked at developing a PMMA nanoparticle fabric dye that would be more sustainable compared to traditional fabric dyes. They were able to create PMMA based dyes in different colors that were also durable (i.e., did not fade quickly on fabric).

The Human Immunodeficiency Virus (HIV) infects approximately 40 million people globally, and one million people die every year from Acquired Immune Deficiency Syndrome (AIDS)-related illnesses. This study examined the interactions between the HIV-1 envelope glycoprotein gp120 and the human lymphocyte receptor integrin α4β7, the putative first long-range receptor for the envelope glycoprotein of the virus in mucosal tissues. Presented data support the claim that the V1 loop is involved in the binding between α4β7 and the HIV-1 envelope glycoprotein through molecular dockings.

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.

The Young's Modulus of a structural material is a measure of its elasticity and is defined as the ratio of the tensile stress to tensile strain. This study aims to investigate the Young's Modulus of pasta with different diameters.

In this study the authors look at elastic modulus and stiffness of steel rules with vary lengths of cracks. They found that cracks decreased the overall elastic modulus and bending stiffness of the ruler. This work has applications to structural engineering and the design of items such as airplanes and bridges.

This study strongly illustrates that optimizing 3D printing parameters would enhance a triboelectric nanogenerator's performance. The design improvements substantiate the potential of optimized, 3D-printed TENGs for developing scalable, cost-effective solutions for powering low-energy electronics, particularly in applications such as structural health monitoring.

Irrespective of the final application of a molecule, synthetic accessibility is the rate-determining step in discovering and developing novel entities. However, synthetic complexity is challenging to quantify as a single metric, since it is a composite of several measurable metrics, some of which include cost, safety, and availability. Moreover, defining a single synthetic accessibility metric for both natural products and non-natural products poses yet another challenge given the structural distinctions between these two classes of compounds. Here, we propose a model for synthetic accessibility of all chemical compounds, inspired by the Central Limit Theorem, and devise a novel synthetic accessibility metric assessing the overall feasibility of making chemical compounds that has been fitted to a Gaussian distribution.