结合三维定量构效关系、对接、分子动力学和MM/PBSA方法预测非甾体选择性调节剂与糖皮质激素受体的结合模式。
Combining 3D-QSAR, docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor.
作者信息
Xu Yong, Zhang Tao, Chen Minbo
机构信息
Laboratory of Structural Sciences, Van Andel Research Institute, 333 Bostwick Avenue, Grand Rapids, MI 49503, USA.
出版信息
Bioorg Med Chem Lett. 2009 Jan 15;19(2):393-6. doi: 10.1016/j.bmcl.2008.11.069. Epub 2008 Nov 24.
PMID:19081253
Abstract
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.
摘要
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。
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