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Emerging Trends in Computational Biology, Bioinformatics, and Systems Biology by Quoc Nam Tran, Hamid R Arabnia

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Chapter 9

Diels-Alderase Catalyzing the Cyclization Step in the Biosynthesis of Spinosyn A

Reality or Fantasy?

Luis R. Domingo1; Jose A. Sáez1; Lydia Rhyman2; Ponnadurai Ramasami2    1 Departamento de Química Orgánica, Universidad de Valencia, Burjassot, Valencia, Spain2 Computational Chemistry Group, Department of Chemistry, University of Mauritius, Réduit, Mauritius

Abstract

The conversion of putative macrocyclic lactone into the tricyclic compound, as a key step in the biosynthesis of spinosyn A, has been theoretically investigated using DFT methods. The relatively low activation free energy computed for the cyclization process of the actual macrocyclic lactone (21.0 kcal/mol) furnishes a rationalization for a spontaneous (i.e. nonenzymatically ...

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