CANPA: Computer-Assisted Natural Products Anticipation

Analytical Chemistry
Alexander E Fox RamosMehdi A Beniddir

Abstract

Traditional natural products discovery workflows implying a combination of different targeting strategies, including structure- and/or bioactivity-based approaches, afford no information about new compound structures until late in the discovery pipeline. By integrating a MS/MS prediction module and a collaborative library of (bio)chemical transformations, we have developed a new platform, coined MetWork, that is capable of anticipating the structural identity of metabolites starting from any identified compound. In our quest to discover new monoterpene indole alkaloids, we demonstrate the utility of the MetWork platform by anticipating the structures of five previously undescribed sarpagine-like N-oxide alkaloids that have been targeted and isolated from the leaves of Alstonia balansae using a molecular networking-based dereplication strategy fueled by computer-generated annotations. This study constitutes the first example of nonpeptidic molecular networking-based natural product discovery workflow, in which the targeted structures were initially generated, and therefore anticipated by a computer prior to their isolation.

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Citations

May 15, 2020·Nature Protocols·Allegra T AronPieter C Dorrestein
Dec 29, 2020·Fitoterapia·Aurélie LagardeMarion Millot
Jan 30, 2021·Nature Reviews. Drug Discovery·Atanas G AtanasovClaudiu T Supuran
Sep 18, 2021·Analytical Chemistry·Daniel PetrasMingxun Wang
Sep 28, 2021·Journal of Natural Products·Hugues FouotsaMehdi A Beniddir

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