Computational Applications on Food Contact Chemicals as Nuclear Receptor Binders

Humans, but also animals, are exposed to chemicals in everyday life. Many of these compounds are present in our food as food contact chemicals (FCCs), naturally occurring (toxins produced by plants), intentionally added (food additives, flavourings) or unintentionally added (pesticides, bisphenols, polychlorinated biphenyls). It is well-known that some of them can act as endocrine-disrupting chemicals (EDCs), which can interfere with the endocrine systems mainly by acting through their interaction with nuclear receptors (NRs). NRs are a superfamily constitute of 48 ligand-regulated transcription factors that are expressed in the animal kingdom and are essential for cell signalling, survival and proliferation. Thus, the alteration of nuclear receptor pathways is correlated to a large number of pathologies. Given the high number of EDCs we are exposed to, it is fundamental to test the endocrine disruptor properties of FCCs with alternative methods to animal testing. In this chapter, we focus our attention on the most common in vitro bioassays and in silico analysis as methods that can consider different endpoints of the NR pathway.