计算机辅助药物设计技术在雄激素受体动态机制探讨和药物发现中的研究进展

Recent Progress of Computer-Aided Drug Designing in the Exploration of Androgen Receptor Dynamic Mechanisms and Drug Discovery

雄激素受体(androgen receptor,AR)是男性前列腺癌的重要治疗靶标之一。计算机辅助药物设计(computer-aided drug design,CADD)技术在药物结合机制和新药开发中发挥日益重要的作用。利用计算机构建AR及其配体的复合物体系,研究动态机制,有助于为靶向AR的药物提供重要设计思路。综述了CADD技术在AR动态机制探讨和药物发现中的研究进展。

Androgen receptor(AR)is one of the most important targets for the treatment of male prostate cancer.Computer-aided drug design(CADD)has played an increasingly important role in the target-drug binding mechanism and the discovery of novel drugs.With the help of CADD,it is feasible to explore the dynamic mechanisms of AR-ligand complexes which will help provide important clues for the drug design targeting AR.This article reviews recent progress of CADD in the exploration of AR dynamic mechanisms and drug discovery.