Xu Yong, Zhang Tao, Chen Minbo
Laboratory of Structural Sciences, Van Andel Research Institute, 333 Bostwick Avenue, Grand Rapids, MI 49503, USA.
Bioorg Med Chem Lett. 2009 Jan 15;19(2):393-6. doi: 10.1016/j.bmcl.2008.11.069. Epub 2008 Nov 24.
AL-438 is a selective and dissociated GR (glucocorticoid receptor) agonist. In this letter, the binding mode of AL-438 to GR is predicted by using multiple computational methods including 3D-QSAR, molecular docking and molecular dynamics simulation. This provides a guideline for rational design of novel and dissociated nonsteroidal GR ligand.
AL-438是一种选择性且具有解离作用的糖皮质激素受体（GR）激动剂。在本信函中，通过使用包括三维定量构效关系（3D-QSAR）、分子对接和分子动力学模拟在内的多种计算方法，预测了AL-438与GR的结合模式。这为新型解离型非甾体GR配体的合理设计提供了指导方针。
