Discovering potent small molecule inhibitors of cyclophilin A using de novo drug design approach

Shuaishuai Ni, Yaxia Yuan, Jin Huang, Xiaona Mao, Maosheng Lv, Jin Zhu, Xu Shen, Jianfeng Pei, Luhua Lai, Hualiang Jiang, Jian Li

Research output: Contribution to journalArticlepeer-review

83 Scopus citations

Abstract

This work describes an integrated approach of de novo drug design, chemical synthesis, and bioassay for quick identification of a series of novel small molecule cyclophilin A (CypA) inhibitors (1-3). The activities of the two most potent CypA inhibitors (3h and 3i) are 2.59 and 1.52 nM, respectively, which are about 16 and 27 times more potent than that of cyclosporin A. This study clearly demonstrates the power of our de novo drug design strategy and the related program LigBuilder 2.0 in drug discovery.

Original languageEnglish (US)
Pages (from-to)5295-5298
Number of pages4
JournalJournal of Medicinal Chemistry
Volume52
Issue number17
DOIs
StatePublished - Sep 10 2009
Externally publishedYes

ASJC Scopus subject areas

  • Molecular Medicine
  • Drug Discovery

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