Scientific Research

  • From Ramachandran Maps to Tertiary Structures of Proteins

    J. Phys. Chem. B, 2015, 119 (34), pp 11136–11145. doi: 10.1021/acs.jpcb.5b02999.
  • Induced fit docking, pharmacophore modeling, and molecular dynamic simulations on thiazolidinedione derivatives to explore key interactions with Tyr48 in polyol pathway

    J Mol Model. 2014 Jul;20(7):2348. doi: 10.1007/s00894-014-2348-8. Epub 2014 Jun 29.
  • Discovery of benzo[d]imidazo[5,1-b]thiazole as a new class of phosphodiesterase 10A inhibitors.

    Bioorg Med Chem Lett. 2013 Dec 15;23(24):6747-54. doi: 10.1016/j.bmcl.2013.10.027. Epub 2013 Oct 26.

  • Homology modeling of human CCR5, 2D QSAR, and docking studies of HIV-1 inhibitors targeting CCR5 protein.

    Homology Modeling, CCR5, 2D QSAR, Molecular Docking, HIV.
  • Homology Modeling of CCR5 – Verification by Molecular Dynamics and Docking Studies with Agonists and Antagonists

    Homology Modeling, CCR5, Molecular Docking, Molecular Dynamics.