Computational design of an imine reductase: mechanism-guided stereoselectivity reversion and interface stabilization
Kai Wu, Jinrong Yan, Qinde Liu, Xiaojing Wang, Piaoru Wu, Yiyang Cao, Xiuhong Lu, Yixin Xu, Junhai Huang, Lei Shao
Abstract
)-2-(2,5-difluorophenyl)-pyrrolidine, a key chiral pharmaceutical intermediate, at a concentration of 400 mM with an ee exceeding 99%. This study provides insight into the stereocontrol elements of IREDs and demonstrates the potential of computational design for tailored stereoselectivity and thermal stability.
Topics & Concepts
StereoselectivityImineChemistryEnantiomerStereochemistryStereoisomerismCombinatorial chemistryCatalysisOrganic chemistryEnzyme Catalysis and ImmobilizationChemical Synthesis and AnalysisBiochemical and Molecular Research