Discovery of Selective Nrf2 Activators from Natural Products: AComputational Screening Approach to Minimize Off-Target Effects on PXR and CYP2D6
This study presents a large-scale computational screening of nearly 630,000 natural products using a novel three-tier selectivity strategy to identify 10 ultraselective Nrf2 activators that effectively bind KEAP1 while minimizing off-target interactions with PXR and CYP2D6, thereby offering a promising pathway for developing safer therapies for oxidative stress-related diseases.