Combining 3D-QSAR,docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor |
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| Authors: | Yong Xu Tao Zhang Minbo Chen |
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| Institution: | 1. Laboratory of Structural Sciences, Van Andel Research Institute, 333 Bostwick Avenue, Grand Rapids, MI 49503, USA;2. Shanghai Institute of Organic Chemistry, Chinese Academy of Sciences, Computational Chemistry Group, 354 Fenglin Rd., Shanghai 200032, PR China |
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| 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. |
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