In silico Analysis of Soy Isoflavones and Their Metabolites in Prostate Cancer

This study investigated the effects of soy isoflavonoids and their metabolites on androgen receptor (AR) signaling in prostate cancer using in silico methods. Molecular docking analyses revealed that several compounds, notably 8-hydroxydaidzein (8HD) and dihydrogenistein (DHG), bind to AR with binding energies comparable to those of testosterone. This suggests that these isoflavonoids inhibit prostate cancer cell growth by competitively blocking androgen binding to the AR. In silico analysis of absorption, distribution, metabolism, excretion, and toxicity predicted favorable drug-like properties and bioavailability, while also identifying potential nephrotoxicity as a safety issue. Our findings highlight the potential of specific soy isoflavonoids, particularly 8HD and DHG, to modulate AR signaling pathways owing to their strong predicted binding to AR. These in silico results provide a mechanistic basis for further in vitro and in vivo investigations of soy isoflavonoids as potential chemopreventive or therapeutic agents against prostate cancer.