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Molecular modelling methods in food safety: Bisphenols as case study.
Francesca Cavaliere1, Stefano Lorenzetti2, Pietro Cozzini1
1Molecular Modelling Lab, Department of Food and Drug, University of Parma, Parco Area Delle Scienze 17/A, I-43124, Parma, Italy.
Summary
Bisphenol A (BPA) alternatives were screened for endocrine activity. While some BPA metabolites may reduce harm, only one bisphenol (BP) showed safety across all nuclear receptors tested, highlighting the need for careful chemical substitution.
Area of Science:
- Environmental Chemistry
- Toxicology
- Computational Chemistry
Background:
- Bisphenol A (BPA), a common plastic building block, is an EU substance of very high concern (SVHC).
- Companies are using bisphenol (BP) alternatives with similar properties to replace BPA.
- Assessing the endocrine-disrupting potential of these BPA substitutes is critical.
Purpose of the Study:
- To evaluate the estrogenic and androgenic binding activity of 26 bisphenol (BP) compounds.
- To identify safer alternatives to Bisphenol A (BPA) using in silico methods.
- To assess the potential of BPA metabolites to mitigate BPA's harmful effects.
Main Methods:
- Employed a non-statistical in silico approach, including molecular docking analyses.
- Tested 26 bisphenol (BP) compounds against six nuclear receptors (NRs).
- Conducted molecular dynamic simulations on ERα for three BPs.
Main Results:
- Some BPA metabolites showed potential to reduce BPA's harmful effects.
- Bisphenol S (BPS) exhibited lower interaction with most NRs but significant binding to the androgen receptor (AR), similar to anti-androgens.
- Only one BP compound demonstrated safety across all tested NRs.
Conclusions:
- In silico methods are effective for screening the endocrine activity of food contact materials (FCMs).
- Careful evaluation is needed for BPA substitutes, as some may pose risks, particularly concerning androgen receptor activity.
- Further research should focus on identifying and validating truly safer alternatives to BPA.
