Preprint Article Version 1 This version is not peer-reviewed

Exploring Plant Sesquiterpene Diversity by Generating Chemical Networks

Version 1 : Received: 28 February 2019 / Approved: 1 March 2019 / Online: 1 March 2019 (14:30:16 CET)

How to cite: Silva, W.; Andersen, J.; Holanda, M.; Walter, M.E.; Brigido, M.; Stadler, P.; Flamm, C. Exploring Plant Sesquiterpene Diversity by Generating Chemical Networks. Preprints 2019, 2019030015 (doi: 10.20944/preprints201903.0015.v1). Silva, W.; Andersen, J.; Holanda, M.; Walter, M.E.; Brigido, M.; Stadler, P.; Flamm, C. Exploring Plant Sesquiterpene Diversity by Generating Chemical Networks. Preprints 2019, 2019030015 (doi: 10.20944/preprints201903.0015.v1).

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. Here, we investigate to what extent metabolic pathways can be reconstructed just from 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 elucidate pathways contained in them. As examples, we successfully consider the reachability of the important plant sesquiterpenes β-caryophyllene, α-humulene, and β-farnesene. We also introduce a graph database to integrate simulation results with experimental biological evidence for selected predicted sesquiterpenes biosynthesis.

Subject Areas

plant; sesquiterpenes; biosynthesis; graph grammars; database;

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