The androgen receptor is a ligand-dependent transcriptional factor and an essential therapeutic target for prostate cancer. Competitive binding of antagonists to the androgen receptor can alleviate aberrant activation of the androgen receptor in prostate cancer. In recent years, computer-aided drug design has played an essential part in the discovery of novel androgen receptor antagonists. This review summarizes the recent advances in the discovery of novel androgen receptor antagonists through computer-aided drug design approaches; and discusses the applications of molecular modeling techniques to understand the resistance mechanisms of androgen receptor antagonists at the molecular level.

雄激素受体是一种配体依赖性转录因子，是前列腺癌的重要治疗靶点。拮抗剂与雄激素受体的竞争性结合可以减轻前列腺癌中雄激素受体的异常激活。近年来，计算机辅助药物设计在新型雄激素受体拮抗剂的发现中发挥了重要作用。本综述总结了通过计算机辅助药物设计方法发现新型雄激素受体拮抗剂的最新进展；并讨论了分子建模技术在分子水平上理解雄激素受体拮抗剂的耐药机制的应用。