The use of molecular modelling in the understanding of asymmetric reactions.

What is it about?

This method gives a general ideal how to use crystallographic information of enzymes to understand reactions catalyzed by these biocatalysts, commonly used by biochemists to produce chiral products. The interactions of three acetoacetic esters with the enzymes L-lactate dehydrogenase and alcohol dehydrogenase were studied through molecular modelling computer program. These artificial substrates have been widely used to produce chiral synthons. Through this methodology it was possible to understand the conformational specificity of these enzymes with respect to the products and how these enzymes can be inhibited by modifying the structures of the artificial substrates.Also, it was possible to predict whether some type of artificial substrate will suffer reduction by cells that contain these dehydrogenases and what kind of configuration (R or S) the final product will have. (Mol Cell Biochem 178: 27–31, 1998)

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Photo by Daniele Levis Pelusi on Unsplash

Photo by Daniele Levis Pelusi on Unsplash

Why is it important?

It is important for the synthesis of asymmetric compounds and drugs.