THE USE OF MOLECULAR MODELING IN THE UNDERSTANDING OF CONFIGURATIONALSPECIFICITY (R OR S) IN ASYMMETRIC REACTIONS CATALYZED BY SACCHAROMYCES-CEREVISIAE OR ISOLATED DEHYDROGENASES

This method gives a general ideal how to use crystallographic informat ion of enzymes to understand reactions catalyzed by these biocatalysts , commonly used by biochemists to produce chiral products. The interac tions of three acetoacetic esters with the enzymes L-lactate dehydroge nase and alcohol dehydrogenase were studied through molecular modellin g computer program. These artificial substrates have been widely used to produce chiral synthons. Through this methodology it was possible t o understand the conformational specificity of these enzymes with resp ect to the products and how these enzymes can be inhibited by modifyin g the structures of the artificial substrates. Also, it was possible t o predict whether some type of artificial substrate will suffer reduct ion by cells that contain these dehydrogenases and what kind of config uration (R or S) the final product will have.