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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.

It's time-consuming to complete the calculations that are used to study nuclear reactions and energy. To uncover which computational chemistry tools are useful for this challenge, Pan, Vaiyakarnam, Li, and McMahan investigated whether the Python-based Simulations of Chemistry Framework’s Hartree-Fock (PySCF) method is an efficient and accurate way to assess alkane molecules.

In organic synthesis, protecting groups are derivatives of reactive functionalities that play a key role in ensuring chemoselectivity of chemical transformations. To protect alcohols and amines, acid-labile tert-butyloxycarbonyl protecting groups are often employed but are avoided when the substrate is acid-sensitive. Thus, orthogonal base-labile protecting groups have been in demand to enable selective deprotection and to preserve the reactivity of acid-sensitive substrates. To meet this demand, we present 4-nitrophenyl carbonates and carbamates as orthogonal base-labile protecting group strategies.

This study applies Taft linear free-energy relationships to study kinetic trends in the enzymatic hydrolysis of sterically hindered substrates.

In this study, the authors determine optimal pH levels for maximizing isopropanol degradation in water. This has important applications for cleaning up polluted wastewater in the environment.

Berberine is a natural product isoquinoline alkaloid derived from plants of the genus Berberis. When exposed to photoirradiation, it produces singlet oxygen through photosensitization of triplet oxygen. Through qNMR analysis of ¹H NMR spectra gathered through kinetic experiments, we were able to track the generation of a product between singlet oxygen and alpha terpinene, allowing us to quantitatively measure the photosensitizing properties of our scaffolds.

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.

Semiconductors are the center of the fourth industrial revolution as they are key components for all electronics. Exposed wafers made of silicon (Si), which can easily oxidize, convert to silicon dioxide (SiO₂). The surface of SiO₂ wafers consists of many Si-OH bonds, allowing them to easily bond with water, resulting in a “wet” or hydrophilic condition. We sought to determine a way to modify the surface of SiO₂ wafers to become hydrophobic to ensure safe wet cleaning.

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.

In an effort to reduce the production of hazardous substances, green chemistry aims to make chemical processes more sustainable. One way to do so is changing solvents in chemical reactions. Here, authors assessed different “green” solvents on the oxidation of (-)-menthol to (-)-menthone using Fourier-transform infrared (FTIR) spectroscopy, optimizing the solvent system for this reaction.