Molecular docking studies on pyridine derivatives of glitazones as PPARγ agonists

Abstract

FlexX software has been employed to perform molecular docking analysis on a series of glitazones in the active site of PPARγ. FlexX scores and interaction energies of glitazones have been compared with those of the corresponding pyridine analogs. The results point out that the binding affinities do not significantly change due to the benzene versus pyridine substitution in the central ring of PPARγ. The experimentally observed differences do not originate from the differences in the binding affinities.