Priority list of potential endocrine-disrupting chemicals in food chemical contaminants: a docking study and in vitro/epidemiological evidence integration

ABSTRACT

Diet is an important exposure route of endocrine-disrupting chemicals (EDCs), but many unfiltered potential EDCs remain in food. The in silico prediction of EDCs is a popular method for preliminary screening. Potential EDCs in food were screened using Endocrine Disruptome, an open-source platform for inverse docking, to predict the binding probabilities of 587 food chemical contaminants with 18 human nuclear hormone receptor (NHR) conformations. In total, 25 contaminants were bound to multiple NHRs such as oestrogen receptor α/β and androgen receptor. These 25 compounds mainly include pesticides and per- and polyfluoroalkyl substances (PFASs). The prediction results were validated with the in vitro data. The structural features and the crucial amino acid residues of the four NHRs were also validated based on previous literature. The findings indicate that the screening has good prediction efficiency. In addition, the epidemic evidence about endocrine interference of PFASs in food on children was further validated through this screening. This study provides preliminary screening results for EDCs in food and a priority list for in vitro and in vivo research.

KEYWORDS:

• Food chemical contaminants
• nuclear hormone receptors
• molecular docking
• endocrine disrupting chemicals
• per- and polyfluoroalkyl substances

Disclosure statement

No potential conflict of interest was reported by the author(s).

Supplementary material

Supplemental data for this article can be accessed at: https://doi.org/10.1080/1062936X.2023.2269855.

Additional information

Funding

This work was supported by the Key R&D and Promotion Project in Henan Province of China under Grant [No. 182102310589 and 232102311047]; and the Key Scientific Research Project of Colleges and Universities in Henan Province under Grant [No. 23B330002].