In vivo, in vitro and in silico strategies to assess the structural requirements for the effects of sesquiterpene lactones on seed germination, with emphasis on enzymatic modulation and metabolic profiling of the seeds

Abstract

Sesquiterpene lactones (STLs) comprise a class of plant secondary metabolites that have great structural diversity and with several biological activities described on animal cells. However, the knowledge about the effects of these compounds on pant cells is still sparse. Nowadays, some STLs are being described as modulators of mono and dicotyledonous seed germination in the same way as plant hormones. Nevertheless, the mechanism of action and structural requirements of STLs to perform theses effects are still unknown. Thus, the aim of this project is to evaluate the effect of about 50 STLs isolated from the tribe Heliantheae (Asteraceae) on seed germination using barley seeds as approach. The goal of this project is to understand the metabolic profile alterations triggered by STLs in the treatment on barley seeds as well as to identify the molecular targets and the structural requirements necessary for this activity. To pursue this project we propose in vivo and in vitro analyses on enzymes related to the germination and comparative metabolomic studies between the treated and untreated seeds. The obtained results in the experiments will be analyzed by in silico studies, using chemoinformatic tools such as docking, with the aim to of understand the interaction between the STLs and enzymes, and QSAR (Quantitative Structure Activity Relationship), to build models that could explain the structural requirements and predictive effects of the STLs on the studied model. The results obtained in the metabolomic studies will help understand how STLs may exert influence in the seeds' metabolic profiles. It is expected that the obtained results can provide information that allow the use of LSTs as well as the enzymes involved in these process as seed germination modulators. Compounds with such capabilities can be useful in agribusiness, controlling germination according to the interests of production, as well as chemical and pharmaceutical industries that use enzymes in their processes.