Combining 3D-QSAR, docking, molecular dynamics and MM/PBSA methods to predict binding modes for nonsteroidal selective modulator to glucocorticoid receptor.
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.
Xu
Yong
Y
Laboratory of Structural Sciences, Van Andel Research Institute, 333 Bostwick Avenue, Grand Rapids, MI 49503, USA.
Zhang
Tao
T
Chen
Minbo
M
D001578:Benzopyrans / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D008024:Ligands; D021281:Quantitative Structure-Activity Relationship; D011804:Quinolines / Q000737:chemistry* / Q000378:metabolism / Q000494:pharmacology*; D011965:Receptors, Glucocorticoid / Q000819:agonists* / Q000378:metabolism
C476829:10-methoxy-5-(2-propenyl)-2,5-dihydro-2,2,4-trimethyl-1H-(1)benzopyrano(3,4-f)quinoline; D001578:Benzopyrans; D008024:Ligands; D011804:Quinolines; D011965:Receptors, Glucocorticoid