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Scientific article
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Inventa: A computational tool to discover structural novelty in natural extracts libraries

Published inFrontiers in molecular biosciences, vol. 9, 1028334
Publication date2022-11-11
First online date2022-11-11
Abstract

Collections of natural extracts hold potential for the discovery of novel natural products with original modes of action. The prioritization of extracts from collections remains challenging due to the lack of a workflow that combines multiple-source information to facilitate the data interpretation. Results from different analytical techniques and literature reports need to be organized, processed, and interpreted to enable optimal decision-making for extracts prioritization. Here, we introduce Inventa , a computational tool that highlights the structural novelty potential within extracts, considering untargeted mass spectrometry data, spectral annotation, and literature reports. Based on this information, Inventa calculates multiple scores that inform their structural potential. Thus, Inventa has the potential to accelerate new natural products discovery. Inventa was applied to a set of plants from the Celastraceae family as a proof of concept. The Pristimera indica (Willd.) A.C.Sm roots extract was highlighted as a promising source of potentially novel compounds. Its phytochemical investigation resulted in the isolation and de novo characterization of thirteen new dihydro- β -agarofuran sesquiterpenes, five of them presenting a new 9-oxodihydro- β -agarofuran base scaffold.

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Keywords
  • Natural products
  • Prioritization
  • Structural novelty discovery
  • Computational metabolomics
  • Mass spectrometry
  • Bioinformatic tools
Citation (ISO format)
QUIROS-GUERRERO, Luis-Manuel et al. <i>Inventa</i>: A computational tool to discover structural novelty in natural extracts libraries. In: Frontiers in molecular biosciences, 2022, vol. 9, p. 1028334. doi: 10.3389/fmolb.2022.1028334
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ISSN of the journal2296-889X
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Technical informations

Creation21.12.2023 14:45:30
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