Computational synthesis design for controlled degradation and revalorization

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Authors
Żądło-Dobrowolska, Anna
Molga, Karol
Kolodiazhna, Olga O.
Szymkuć, Sara
Moskal, Martyna
Grzybowski, Bartosz A.
Date
2024
Journal Title
Journal ISSN
Volume Title
Publisher
Nature Publishing Group
License
Creative Commons License
Creative Commons Attribution 4.0 International License
Abstract
Degradation of larger and undesired/harmful molecules into smaller and, ideally, value-added products is one of the important facets of circular chemistry. This task may be cumbersome to chemists who are accustomed to plan syntheses using bond-forming rather than bond-breaking methodologies. This work describes a forward-synthesis algorithm that can guide such degradation-oriented analyses. This algorithm uses a broad knowledge-base of degradative and related reactions and applies them to arbitrary small-molecule feeds to generate large synthetic networks within which it then traces degradative pathways that are chemically sound and lead to value-added products. Predictions of the algorithm are validated by proof-of-concept experiments entailing degradation and revalorization of two biomass feeds, D-glucose and quinine.
Description
Citation
Nature, 2024 ; DOI : 10.1038/s44160-024-00497-6
URI
https://depot.ceon.pl/handle/123456789/23996
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