Fig. 6

The molecular dynamics simulation results of selected compounds in GGQLD with HDAC3, NLRP3, RORA and REV-ERBα. A RMSD values of four protein backbones through 100 ns MD simulation. B RMSD values of ligands through 100 ns MD simulation. C Snapshot of docking poses of Kanzonol B with HDAC3 during 100 ns MD simulation. D Snapshot of docking poses of Glepidotin A with NLRP3 during 100 ns MD simulation. E Snapshot of docking poses of Stigmasterol with RORA during 100 ns MD simulation. F Snapshot of docking poses of Euchrenone with REV-ERBα during 100 ns MD simulation. Red, green, blue and black lines represent HDAC3/Kanzonol B, NLRP3/Glepidotin A, RORA /Stigmasterol and REV-ERBα/Euchrenone complexes, respectively. Representations, coloring and display of ligands and residues are as figures