Exploring Plant Sesquiterpene Diversity by Generating Chemical Networks

Waldeyr M. C. da Silva, Jakob L. Andersen, Maristela T. Holanda, Maria Emília M. T. Walter, Marcelo M. Brigido, Peter F. Stadler, Christoph Flamm

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Abstract

Plants produce a diverse portfolio of sesquiterpenes that are important in their response to herbivores and the interaction with other plants. Their biosynthesis from farnesyl diphosphate depends on the sesquiterpene synthases that admit different cyclizations and rearrangements to yield a blend of sesquiterpenes. Here, we investigate to what extent sesquiterpene biosynthesis metabolic pathways can be reconstructed just from the knowledge of the final product and the reaction mechanisms catalyzed by sesquiterpene synthases. We use the software package MedØlDatschgerl (MØD) to generate chemical networks and to elucidate pathways contained in them. As examples, we successfully consider the reachability of the important plant sesquiterpenes b-caryophyllene, a-humulene, and b-farnesene. We also introduce a graph database to integrate the simulation results with experimental biological evidence for the selected predicted sesquiterpenes biosynthesis.

Original languageEnglish
Article number240
JournalProcesses
Volume7
Issue number4
Number of pages18
ISSN2227-9717
DOIs
Publication statusPublished - 2019

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Keywords

  • Biosynthesis
  • Graph database
  • Graph grammars
  • Plant
  • Sesquiterpenes

Cite this

Silva, W. M. C. D., Andersen, J. L., Holanda, M. T., Walter, M. E. M. T., Brigido, M. M., Stadler, P. F., & Flamm, C. (2019). Exploring Plant Sesquiterpene Diversity by Generating Chemical Networks. Processes, 7(4), [240]. https://doi.org/10.3390/pr7040240