Molecular Insights into the Binding of Organophosphate Flame Retardant Key Metabolites with Mineralocorticoid and Estrogen Receptors.

ABSTRACT: Flame retardants (FR) encompass a wide range of chemicals designed to inhibit and reduce the spread of fire by forming protective layers on materials. While originally considered relatively safe due to their rapid metabolism, growing evidence indicates that organophosphate flame retardants (OPFRs) can be extensively released into the environment, leading to toxic effects in humans, particularly endocrine disruption. Although the endocrine-disrupting potential of OPFRs is well-documented, the mechanisms through which their metabolites exert toxic effects remain largely unexplored. In this study, a comprehensive computational framework incorporating molecular docking, density functional theory, and all-atom molecular dynamic simulations were employed to investigate the binding and interactio

SUBMITTER: Sumayya Tariq S 

PROVIDER: S-EPMC12096219 | biostudies-literature | 2025 May

REPOSITORIES: biostudies-literature