Nature Communications (Dec 2022)

Rational enzyme design for enabling biocatalytic Baldwin cyclization and asymmetric synthesis of chiral heterocycles

  • Jun-Kuan Li,
  • Ge Qu,
  • Xu Li,
  • Yuchen Tian,
  • Chengsen Cui,
  • Fa-Guang Zhang,
  • Wuyuan Zhang,
  • Jun-An Ma,
  • Manfred T. Reetz,
  • Zhoutong Sun

DOI
https://doi.org/10.1038/s41467-022-35468-y
Journal volume & issue
Vol. 13, no. 1
pp. 1 – 11

Abstract

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Chiral heterocyclic compounds are privileged structures in medicinal chemistry. Here, the authors report an in silico strategy for the enzymatic synthesis of pharmaceutically significant chiral N- and O-heterocycles via Baldwin cyclization of hydroxy- and amino-substituted epoxides and oxetanes using epoxide hydrolase mutants.