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In silico screening for Plasmodium falciparum enoyl-ACP reductase inhibitors.


ABSTRACT: The need for novel therapeutics against Plasmodium falciparum is urgent due to recent emergence of multi-drug resistant malaria parasites. Since fatty acids are essential for both the liver and blood stages of the malarial parasite, targeting fatty acid biosynthesis is a promising strategy for combatting P. falciparum. We present a combined computational and experimental study to identify novel inhibitors of enoyl-acyl carrier protein reductase (PfENR) in the fatty acid biosynthesis pathway. A small-molecule database from ChemBridge was docked into three distinct PfENR crystal structures that provide multiple receptor conformations. Two different docking algorithms were used to generate a consensus score in order to rank possible small molecule hits. Our studies led to the identification of five low-micromolar pyrimidine dione inhibitors of PfENR.

SUBMITTER: Lindert S 

PROVIDER: S-EPMC4278936 | biostudies-literature | 2015 Jan

REPOSITORIES: biostudies-literature

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In silico screening for Plasmodium falciparum enoyl-ACP reductase inhibitors.

Lindert Steffen S   Tallorin Lorillee L   Nguyen Quynh G QG   Burkart Michael D MD   McCammon J Andrew JA  

Journal of computer-aided molecular design 20141025 1


The need for novel therapeutics against Plasmodium falciparum is urgent due to recent emergence of multi-drug resistant malaria parasites. Since fatty acids are essential for both the liver and blood stages of the malarial parasite, targeting fatty acid biosynthesis is a promising strategy for combatting P. falciparum. We present a combined computational and experimental study to identify novel inhibitors of enoyl-acyl carrier protein reductase (PfENR) in the fatty acid biosynthesis pathway. A s  ...[more]

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