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

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  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/

 

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