Exploring Plant Sesquiterpene Diversity by Generating Chemical Networks

Waldeyr Silva; Jakob Andersen; Maristela Holanda; Maria Emília Walter; Marcelo Brigido; Peter Stadler; Christoph Flamm

doi:10.20944/preprints201903.0015.v1

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preprints.org > biology and life sciences > plant sciences > doi: 10.20944/preprints201903.0015.v1

Preprint Article Version 1 Preserved in Portico This version is not peer-reviewed

Exploring Plant Sesquiterpene Diversity by Generating Chemical Networks

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

A peer-reviewed article of this Preprint also exists.

Silva, W.M.C.; Andersen, J.L.; Holanda, M.T.; Walter, M.E.M.T.; Brigido, M.M.; Stadler, P.F.; Flamm, C. Exploring Plant Sesquiterpene Diversity by Generating Chemical Networks. Processes 2019, 7, 240. Silva, W.M.C.; Andersen, J.L.; Holanda, M.T.; Walter, M.E.M.T.; Brigido, M.M.; Stadler, P.F.; Flamm, C. Exploring Plant Sesquiterpene Diversity by Generating Chemical Networks. Processes 2019, 7, 240.

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.

Keywords

plant; sesquiterpenes; biosynthesis; graph grammars; database;

Subject

Biology and Life Sciences, Plant Sciences

Copyright: This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

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