Investigation of the Interaction between Triphenyl Phosphate and Endocrine Nuclear Receptors: A Molecular Docking-Based Analysis

The class of endocrine-disrupting pollutants within the realm of emerging contaminants has been increasingly subjected to intense scrutiny as a result of their presumed potential to imperil human health. Nevertheless, the interaction of triphenyl phosphate (TPP), a flame retardant, with endocrine nuclear receptors has received relatively less research attention, yet it has nevertheless managed to capture international notice. In a forthcoming event, the European Chemicals Agency (ECHA) has announced its intention to incorporate triphenyl phosphate into the list of Substances of Very High Concern (SVHC) in the early days of November 2024. In this study, the binding of TPP to the estrogen receptor (ER), androgen receptor (AR), and progesterone receptor (PR) was explored through the utilization of a molecular docking approach with the assistance of AutoDockTools software. The results demonstrated that TPP was indeed able to dock successfully with ER, AR, and PR. Notably, the binding affinity of TPP to PR was the most pronounced, exhibiting a binding energy of -8.01 kcal/mol, thereby suggesting that TPP has the potential to disrupt the endocrine system by interacting with multiple nuclear receptors. From a molecular perspective, TPP might function as a broad-spectrum endocrine disruptor. This provides a foundation for further investigation into its endocrine-disrupting mechanisms and underscores the need for a more comprehensive assessment of its environmental and health ramifications.