Identification of a Novel Trifluoromethyl-Bearing Flavonoid as a Promising Androgen Receptor Antagonist: Structure-Based Virtual Screening and In Vitro Study

Highlights • Flavonoid 18ad was identified as a promising androgen receptor antagonist. • MD simulations and MM/PB(GB)SA suggest the stability of the AR– 18ad complex. • 18ad selectively inhibits AR-dependent LNCaP cells over AR-independent PC-3 cells. • 18ad effectively down-regulates the AR/PSA transcriptional signaling axis.