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In silico screening against wild-type and mutant Plasmodium falciparum dihydrofolate reductase

Fogel, G.B.; Cheung, M.; Pittman, E.; Hecht, D.

Journal of Molecular Graphics and Modelling 26(7): 1145-1152

2008

ISSN/ISBN: 1093-3263
PMID: 18037315
DOI: 10.1016/j.jmgm.2007.10.006
Document Number: 200086
Modeling studies were performed on known inhibitors of wild-type as well as quadruple mutant Plasmodium falciparum dihydrofolate reductase (DHFR). GOLD was used to dock 31 pyrimethamine derivatives into the active site of DHFR obtained from the X-ray crystal structures 1J3I.pdb and 1J3K.pdb. Predicted binding affinities from a scoring function were analyzed and evaluated in order to develop criteria for selecting compounds having a greater chance of activity versus wild-type and resistant strains of P. falciparum for future high-throughput screening experiments.

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In silico screening against wild-type and mutant Plasmodium falciparum dihydrofolate reductase

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