Human microsomal prostaglandin E synthase-1 (mPGES-1) binding with inhibitors and the quantitative structure-activity correlation

J Chem Inf Model. 2008 Jan;48(1):179-85. doi: 10.1021/ci700315c. Epub 2007 Dec 4.

Abstract

The detailed structures of microsomal prostaglandin E synthase-1 (mPGES-1) binding with inhibitors have been studied, for the first time, by using a newly developed computational three-dimensional (3D) structural model of mPGES-1 along with a 3D-quantitative structure--activity relationship (3D-QSAR) analysis. The obtained satisfactory binding structures and 3D-QSAR models strongly suggest that the 3D structural model of mPGES-1 is reasonable for study of mPGES-1 binding with inhibitors and for future design of novel mPGES-1 inhibitors.

Publication types

  • Research Support, N.I.H., Extramural
  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Drug Design
  • Humans
  • Intramolecular Oxidoreductases / antagonists & inhibitors*
  • Intramolecular Oxidoreductases / chemistry*
  • Intramolecular Oxidoreductases / metabolism
  • Models, Molecular
  • Prostaglandin-E Synthases
  • Quantitative Structure-Activity Relationship*
  • Static Electricity

Substances

  • Intramolecular Oxidoreductases
  • PTGES protein, human
  • Prostaglandin-E Synthases