Jenson Verghese - Rigid and flexible docking studies on PPAR-c agonists: key interactions for a better antihyperglycemic activity and in silico pharmacodynamic activity versus experimental in vivo activity

Version 1

      Publication Details (including relevant citation   information):

      Prashantha, K.B.R.; Sopna, S.; Verghese, J.; Desai, B.J.; Nanjan,   M.J.; Rigid and flexible docking studies on PPAR-c agonists: key   interactions for a better antihyperglycemic activity and in   silico
      pharmacodynamic activity versus experimental in vivo activity.   Med. Chem. Res, 2011,

      Abstract:

      We report both automated rigid and flexible
      ligand docking simulations performed on fifty peroxisome
      proliferator-activated receptor (PPAR-c) agonists, namely,
      glitazones. The binding conformations and binding affinities
      of these agonists were obtained by the use of the
      Autodock 4.1 with Lamarckian genetic algorithm (LGA).
      All the 50 flexible docks are considered as well-docked as
      all of them were bound to the ligand binding domain of
      PPAR-c. The predicted binding affinity values (pKa) were
      found to have some degree of correlation with their
      experimental in vivo activity values. The head group
      hydrogen bond interactions via H323 and H449 histidine
      residues were found to play a significant role. The results
      obtained will be valuable in designing newer selective
      PPAR-c agonists

      Address (URL): http://http://www.springerlink.com/content/p713u2240212557u/