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

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Ni S, Yuan Y, Huang J, Mao X, Lv M, Zhu J, Shen X, Pei J, Lai L, Jiang H, Li J

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

J Med Chem. 2009 Sep 10;52(17):5295-8. doi: 10.1021/jm9008295.

PubMed ID

19691347 [ View in PubMed

]

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.

DrugBank Data that Cites this Article

Binding Properties

Drug	Target	Property	Measurement	pH	Temperature (°C)
Cyclosporine	Peptidyl-prolyl cis-trans isomerase A	IC 50 (nM)	40.7	N/A	N/A	Details