Discovery of Novel Inhibitors Targeting Enoyl-acyl Carrier Protein Reductase in Plasmodium Falciparum by Structure-based Virtual Screening.
From: Department of Molecular Biology, The Scripps Research Institute, 10550 North Torrey Pines Road, TPC-28, La Jolla, CA 92037, USA.
Biochemical and biophysical research communications
- Publish Date: Jul 2007
- ISSN: 0006-291X
- Volume: 358
- Issue: 3
- Pages: 686-91
- Medium: Print
- Language: English
- Citation (JAMA): Nicola George, Smith Colin A, Lucumi Edinson, et al. Discovery of Novel Inhibitors Targeting Enoyl-acyl Carrier Protein Reductase in Plasmodium Falciparum by Structure-based Virtual Screening.. Biochem. Biophys. Res. Commun. Jul 2007;358:686-91
Abstract
There is a dire need for novel therapeutics to treat the virulent malarial parasite, Plasmodium falciparum. Recently, the X-ray crystal structure of enoyl-acyl carrier protein reductase (ENR) in complex with triclosan has been determined and provides an opportunity for the rational design of novel inhibitors targeting the active site of ENR. Here, we report the discovery of several compounds by virtual screening and their experimental validation as high potency PfENR inhibitors.
Mesh Headings (Keywords): Animals, Antimalarials, Binding Sites, Caco-2 Cells, Crystallography, X-Ray, Drug Design, Drug Evaluation, Preclinical, Enoyl-(Acyl-Carrier-Protein) Reductase (NADH), Humans, Hydrogen Bonding, Kinetics, Malaria, Models, Molecular, Plasmodium falciparum, Triclosan
Check for Full Text / PubMed Unique Identifier (PMID): 17509532
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