Protein-based alignment in 3D-QSAR of FBPase inhibitors

Eur J Med Chem. 2011 Mar;46(3):885-92. doi: 10.1016/j.ejmech.2010.12.027. Epub 2011 Jan 9.

Abstract

Three-dimensional quantitative structure-activity relationship (3D-QSAR) studies were performed on Frusectose-1, 6-bisphosphatase (FBPase) inhibitors, based on molecular docking obtained by using GOLD and comparative molecular field analysis (CoMFA). Three random splits into training and test sets had been performed and the high leave-one-out (LOO) cross-validated correlation coefficients q(2) of 0.781, 0.725 and 0.801, respectively, revealed that the models are useful tools for the prediction of test sets as well as newly designed structures against FBPase activity. The superimposed CoMFA models on the receptor site of FBPase are guiding the design of potential inhibitory structures directed against FBPase activity.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Enzyme Inhibitors / chemistry*
  • Enzyme Inhibitors / pharmacology*
  • Fructose-Bisphosphatase / antagonists & inhibitors*
  • Fructose-Bisphosphatase / chemistry
  • Fructose-Bisphosphatase / metabolism*
  • Models, Molecular
  • Protein Binding
  • Quantitative Structure-Activity Relationship*

Substances

  • Enzyme Inhibitors
  • Fructose-Bisphosphatase