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BMC Pharmacol. 2011 Aug 30;11:9. doi: 10.1186/1471-2210-11-9.

Towards the development of novel Trypanosoma brucei RNA editing ligase 1 inhibitors.

Author information

1
Department of Chemistry & Biochemistry, University of California San Diego, La Jolla, California 92093-0365, USA. jdurrant@ucsd.edu

Abstract

BACKGROUND:

Trypanosoma brucei (T. brucei) is an infectious agent for which drug development has been largely neglected. We here use a recently developed computer program called AutoGrow to add interacting molecular fragments to S5, a known inhibitor of the validated T. brucei drug target RNA editing ligase 1, in order to improve its predicted binding affinity.

RESULTS:

The proposed binding modes of the resulting compounds mimic that of ATP, the native substrate, and provide insights into novel protein-ligand interactions that may be exploited in future drug-discovery projects.

CONCLUSIONS:

We are hopeful that these new predicted inhibitors will aid medicinal chemists in developing novel therapeutics to fight human African trypanosomiasis.

PMID:
21878090
PMCID:
PMC3196686
DOI:
10.1186/1471-2210-11-9
[Indexed for MEDLINE]
Free PMC Article

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