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Bioorg Med Chem. 2014 Nov 1;22(21):6053-6061. doi: 10.1016/j.bmc.2014.09.002. Epub 2014 Sep 15.

Celastrol inhibits Plasmodium falciparum enoyl-acyl carrier protein reductase.

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Contributed equally

Abstract

Enoyl-acyl carrier protein reductase (ENR), a critical enzyme in type II fatty acid biosynthesis, is a promising target for drug discovery against hepatocyte-stage Plasmodium falciparum. In order to identify PfENR-specific inhibitors, we docked 70 FDA-approved, bioactive, and/or natural product small molecules known to inhibit the growth of whole-cell blood-stage P. falciparum into several PfENR crystallographic structures. Subsequent in vitro activity assays identified a noncompetitive low-micromolar PfENR inhibitor, celastrol, from this set of compounds.

KEYWORDS:

Celastrol; Enoyl-acyl carrier protein reductase; Malaria; Plasmodium falciparum; in silico

PMID:
25284249
PMCID:
PMC4807855
DOI:
10.1016/j.bmc.2014.09.002
[Indexed for MEDLINE]
Free PMC Article

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