%0 Journal Article
%T Pharmacophore Mapping and Docking on Triazepane Derivatives as DPP-IV Inhibitors
%A Patil Swaraj 1*
%A Gurjar Sonam 2
%A Khodre Suraj 3
%A Khodre Jyoti 4
%J International Journal of Research in Pharmacy and Science
%D 2012
%I 
%X The molecule is inserted on the workspace of the Ligand scout 3.30b trial version. Energy was minimized by MMFF94 and pharmacophore part of compound is created which shows the hydrogen bonding, hydrophobic bonding and aromatic environment. Pharmacophore mapping shows hydrogen bond, hydrophobic bonding and aromatic hydrogen. The pdb (2OLE) of protein, ligand and reference (vildagliptin) is inserted on the workspace of the Molegro virtual docker 5.0 trial. Preparation of protein as well as ligand done, create surface area of protein, detection of cavity. The reference compound taken in docking is vildagliptin. The parameter selected in the docking studies were moldock optimizer, number of runs 10, population size 50, cross over rate 0.90 and max iteration 2000 and cavity selected is user define. Docking studies help in checking the interaction between protein and the ligand, interaction shows in docking are Glu 205, Arg 125, Gly 741, Trp 629, Ala 654, Asn 710, Asp 708, Val 711, His 740. The derivatives prepared by after docking and pharmacophore mapping helps in creating a most potent compound.
%K Pharmacophore
%K Vildagliptin
%K Moldock
%K Molegro virtual docker
%K Docking
%U http://www.ijrpsonline.com/pdf/160.pdf