Leveraging AlphaFold Models to Predict Androgenic Effects of Endocrine-Disrupting Chemicals Through Zebrafish Androgen Receptor Analysis.

The androgen receptor (AR) activation by androgens is vital for tissue development, sexual differentiation, and reproductive attributes in zebrafish (). However, our understanding of the molecular mechanisms behind their activation remains limited. In this study, we employed both (AlphaFold) and homology (SWISS-MODEL) structure models of zebrafish androgen receptor ligand-binding domain (zAR-LBD) to explore the binding specificity, binding affinity, and molecular interactions of endogenous hormones (testosterone (T), 11-ketotestosterone (11-KT), and dihydrotestosterone (DHT)) in a computational simulation.