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Structural Insights into the Interaction of Bisphenol F (BPF) and Bisphenol S (BPS) with Estrogen Receptors for Endocrine Safety Assessment
Summary
Researchers used induced fit docking to model the binding of BPA substitutes bisphenol F (BPF) and bisphenol S (BPS) to estrogen receptors ERα and ERβ, finding that while both analogues fit the ligand-binding pockets and share interaction similarities with estradiol, their predicted binding affinities were substantially lower than the native ligands, though the authors caution that these computational results do not establish endocrine potency or safety.
Endocrine-disrupting chemicals (EDCs) perturb hormonal homeostasis, dysregulating multiple biological pathways and subsequently resulting in adverse health outcomes, including impaired reproductive function. Bisphenols represent an important subclass of EDCs with widespread use in polycarbonate plastics, thermal paper formulations, epoxy resins, and various everyday consumer products. Bisphenol A (BPA) was the first bisphenol to be synthesized, with extensive industrial applications. However, the concerns over its potential health risks, most notably reproductive dysfunction, prompted the development and introduction of several structurally related BPA analogues. That said, studies on the potential hormonal effects of these BPA analogues remain limited. Therefore, strengthening the evidence base on their reproductive safety evaluation remains an essential priority for ensuring their safe application, and this study contributes to that broader objective. The study aimed to explore the potential endocrine-disrupting activity of two commonly used BPA analogues, bisphenol F (BPF) and bisphenol S (BPS), on reproductive hormone signalling, contributing to ongoing safety assessment efforts. The molecular interactions of these analogues with the estrogen receptor-α (ERα) and estrogen receptor-β (ERβ) were analyzed through structural binding characterization employing the induced fit docking (IFD) approach using the Schrödinger 2019 suite. The overall results revealed that the two indicated BPA analogues were placed successfully in the ligand-binding pockets of ERα and ERβ. Their binding pattern and molecular interactions showed certain similarities; however, they did not fully replicate the amino acid residue environment of the native ligands of ERα and ERβ, estradiol. Notably, the binding energy estimations revealed that BPF and BPS showed substantially lower values than those calculated for native ligands of ERα and ERβ. In summary, this study suggests that BPF and BPS exhibit lower predicted binding affinity toward ERα and ERβ under the applied molecular docking conditions. However, these computational findings do not establish receptor activation, endocrine potency, or safety outcomes, and the potential involvement of other reproductive signalling pathways warrants further investigation.
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