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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.
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.
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.
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.
Biocatalytic methods are lacking in current computer-aided synthesis planning tools. Now, RetroBioCat allows computer-aided design of biocatalytic cascades for organic synthesis and synthetic biology. The program was validated using reported cascades and is freely available at retrobiocat.com.
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.
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.
Mechanistic details of Ni-catalysed functionalizations of strong sigma C–O bonds in synthetic chemistry have been elusive. Now, the identification and characterization of important Ni species, as well as the role of a ZnCl2 additive and solvent in the coupling of aryl esters, are reported.
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.
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.
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.
Catalytic methods for asymmetric functionalization of unactivated propargylic C–H bonds are scarce. Now, the design of a special ligand for cooperative gold catalysis enables the intramolecular, enantioselective addition of propargylic C–H bonds to aldehyde groups providing chiral cyclopentane/cyclohexane-fused homopropargylic alcohols.
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.