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Volume 4 Issue 2, February 2021

In silico enzymatic retrosynthesis

While computer-aided synthesis planning tools for organic chemistry are popular, they are usually lacking enzymatic options. Here, Finnigan et al. present RetroBioCat, an open access program that supports wet-lab scientists by offering tools for the computer-aided design of biocatalytic reactions and cascades. An intuitive and accessible user interface allows different enzyme cascades to be explored as potential routes to a target molecule.

See Finnigan et al.

Image: Verena Resch, Luminous Lab. Cover Design: Marina Spence.

Research Highlights

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News & Views

  • RetroBioCat provides automated solutions for biocatalytic cascade design. The curated open-access tool, developed by researchers in biocatalysis, has the potential to greatly facilitate enzymatic retrosynthesis to target molecules.

    • Dörte Rother
    • Stephan Malzacher
    News & Views
  • Synthetic metabolic pathways that circumvent photorespiration can improve crop growth. Now, an efficient photorespiration bypass with a new-to-nature carboxylation step has been engineered and demonstrated in vitro.

    • Markus Janasch
    • Elton P. Hudson
    News & Views
  • Extensive research efforts have been devoted to development of catalytic oxidation manifolds based on molecular oxygen. Now, an unconventional approach for oxygenation of organic sulfides by this abundant oxidant is introduced by merging nickel catalysis with electrochemistry.

    • Andrey Shatskiy
    • Jian-Quan Liu
    • Markus D. Kärkäs
    News & Views
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Research

  • Biological CO2 fixation is restricted to few enzymes and pathways, limiting its value in environmental protection and agricultural productivity. Now, a new-to-nature CO2-fixing enzyme allows CO2-dependent assimilation of glycolate in a designed pathway, and its use for different applications is demonstrated.

    • Marieke Scheffen
    • Daniel G. Marchal
    • Tobias J. Erb
    Article Open Access
  • As Ni(ii) complexes are generally considered inert toward O2, their utilization for catalytic oxygenation reactions is extremely rare. Here, the authors introduce an electrocatalytic method for the oxidation of sulfides based on bipyridine complexes of simple Ni(ii) salts using water as the oxygen source.

    • Yujie Liang
    • Shi-Hui Shi
    • Ning Jiao
    Article
  • Single-atom catalysts can exhibit improved catalytic performance with respect to their bulk counterparts. Now, the authors introduce a yolk@shell catalyst with spatially separated Pd and Fe single sites that simultaneously catalyse nitroaromatic hydrogenation and alkene epoxidation reactions, leading to a cascade synthesis of amino alcohols.

    • Yafei Zhao
    • Huang Zhou
    • Yuen Wu
    Article
  • Understanding the structure–property relationships of metal-exchanged zeolites is a challenging task. Here, correlations are established between the adsorption properties of Cu-exchanged ZSM5 and the reaction kinetics of NO decomposition, generating descriptors of general applicability to different zeolites.

    • Pengfei Xie
    • Tiancheng Pu
    • Chao Wang
    Article
  • Tracking immobilized molecular complexes under in situ conditions is vital for the development of next-generation catalysts, although the poor surface sensitivity of many techniques makes this challenging. Now, the role of the anchoring group in a nickel bis(terpyridine) complex has been elucidated by in situ gap-plasmon-assisted SERS coupled with DFT calculations.

    • Demelza Wright
    • Qianqi Lin
    • Jeremy J. Baumberg
    Article
  • Asymmetric dioxygenation of alkenes is an attractive concept to synthesize enantioenriched diols, but the performance in the case of terminal alkenes is low with current methods. Now, this has been addressed by an asymmetric oxypalladation process that provides access to enantioenriched 1,2-diols, enabled by the chiral 6-modified pyridinyl oxazoline ligand.

    • Bing Tian
    • Pinhong Chen
    • Guosheng Liu
    Article
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