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

doi:10.1021/jm9008295

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 journal › Article › peer-review

89 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 language	English (US)
Pages (from-to)	5295-5298
Number of pages	4
Journal	Journal of Medicinal Chemistry
Volume	52
Issue number	17
DOIs	https://doi.org/10.1021/jm9008295
State	Published - Sep 10 2009
Externally published	Yes

ASJC Scopus subject areas

Drug Discovery
Molecular Medicine

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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.",

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AU - Ni, Shuaishuai

AU - Yuan, Yaxia

AU - Huang, Jin

AU - Mao, Xiaona

AU - Lv, Maosheng

AU - Zhu, Jin

AU - Shen, Xu

AU - Pei, Jianfeng

AU - Lai, Luhua

AU - Jiang, Hualiang

AU - Li, Jian

PY - 2009/9/10

Y1 - 2009/9/10

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AB - 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.

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

Abstract

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