Skip to main content
eScholarship
Open Access Publications from the University of California

In silico screening for Plasmodium falciparum enoyl-ACP reductase inhibitors

  • Author(s): Lindert, S
  • Tallorin, L
  • Nguyen, QG
  • Burkart, MD
  • McCammon, JA
  • et al.

Published Web Location

http://dx.doi.org/10.1007/s10822-014-9806-3
No data is associated with this publication.
Abstract

© 2014 Springer International Publishing Switzerland. 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.

Many UC-authored scholarly publications are freely available on this site because of the UC Academic Senate's Open Access Policy. Let us know how this access is important for you.

Item not freely available? Link broken?
Report a problem accessing this item