Discovery of Novel Anti‐Resistance AR Antagonists Guided by Funnel Metadynamics Simulation
Haiyi Chen,
Yuxin Zhou,
Xinyue Wang
et al.
Abstract:Androgen receptor (AR) antagonists are widely used for the treatment of prostate cancer (PCa), but their therapeutic efficacy is usually compromised by the rapid emergence of drug resistance. However, the lack of the detailed interaction between AR and its antagonists poses a major obstacle to the design of novel AR antagonists. Here, funnel metadynamics is employed to elucidate the inherent regulation mechanisms of three AR antagonists (hydroxyflutamide, enzalutamide, and darolutamide) on AR. For the first ti… Show more
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