Selective inhibitors of human mPGES-1 from structure-based computational screening

Ziyuan Zhou, Yaxia Yuan, Shuo Zhou, Kai Ding, Fang Zheng, Chang Guo Zhan

Research output: Contribution to journalArticlepeer-review

14 Scopus citations


Human mPGES-1 is recognized as a promising target for next generation of anti-inflammatory drugs. Although various mPGES-1 inhibitors have been reported in literature, few have entered clinical trials and none has been proven clinically useful so far. It is highly desired for developing the next generation of therapeutics for inflammation-related diseases to design and discover novel inhibitors of mPGES-1 with new scaffolds. Here, we report the identification of a series of new, potent and selective inhibitors of human mPGES-1 with diverse scaffolds through combined computational and experimental studies. The computationally modeled binding structures of these new inhibitors of mPGES-1 provide some interesting clues for rational design of modified structures of the inhibitors to more favorably bind with mPGES-1.

Original languageEnglish
Pages (from-to)3739-3743
Number of pages5
JournalBioorganic and Medicinal Chemistry Letters
Issue number16
StatePublished - 2017

Bibliographical note

Funding Information:
This work was supported in part by the funding of the Molecular Modeling and Biopharmaceutical Center at the University of Kentucky College of Pharmacy, the National Science Foundation (NSF grant CHE-1111761), and the National Institutes of Health via the National Center for Advancing Translational Sciences (UL1TR001998) grant. Z.Z. thanks the China Scholarship Council for a scholarship support for his graduate studies at the University of Kentucky. The authors also acknowledge the Computer Center at University of Kentucky for supercomputing time on a Dell Supercomputer Cluster consisting of 388 nodes or 4,816 processors.

Publisher Copyright:
© 2017 Elsevier Ltd


  • Inflammation
  • Inhibitor identification
  • Prostaglandin
  • Selective inhibitor

ASJC Scopus subject areas

  • Biochemistry
  • Molecular Medicine
  • Molecular Biology
  • Pharmaceutical Science
  • Drug Discovery
  • Clinical Biochemistry
  • Organic Chemistry


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