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

Mohamed Diwan M. Abdul Hameed, Adel Hamza, Junjun Liu, Xiaoqin Huang, Chang Guo Zhan

Research output: Contribution to journalArticlepeer-review

26 Scopus citations

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.

Original languageEnglish
Pages (from-to)179-185
Number of pages7
JournalJournal of Chemical Information and Modeling
Volume48
Issue number1
DOIs
StatePublished - Jan 2008

ASJC Scopus subject areas

  • General Chemistry
  • General Chemical Engineering
  • Computer Science Applications
  • Library and Information Sciences

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