Structure-based de novo design, synthesis, and biological evaluation of the indole-based PPARγ ligands (I)

MCSS and LeapFrog, two de novo drug design programs, were used for the novel indole-based PPARγ ligands’ study. The designed compounds were synthesized and tested for the PPARγ protein binding activities in vitro. Out of the compounds that were synthesized, two molecules (compounds 14d and 7d) possessed potent PPARγ protein binding activity close to rosiglitazone in vitro.