What is it about?

We study in computer how a specific characteristic among chemical molecules known as enones, namely the cross-conjugation, influence the way another type of molecules containing thiol groups attach themselves to the enones.

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Why is it important?

The interactions of thiols with enones have important roles in biology. In this study, we concluded that the inability to detect the product of the reaction in experiments does not necessarily imply that the product did not form; instead it may simply be due to the rapid equilibrium, where the product concentration is below the limits of detectability. This understanding hopefully allows us to better approach the design of drugs that aim to target proteins with thiol groups.


I hope this article illustrates how insightful results could be obtained from computational studies in chemistry. You might need a bit of first and second year university level chemistry knowledge to understand the article, but I hope you enjoy it nonetheless!

Jonathan Ting
Australian National University

Read the Original

This page is a summary of: How does cross-conjugation influence thiol additions to enones? A computational study of thiol trapping by the naturally occurring divinyl ketones zerumbone and α-santonin, Organic & Biomolecular Chemistry, January 2020, Royal Society of Chemistry,
DOI: 10.1039/c9ob02709b.
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