Discovery of selective bioactive small molecules by targeting an RNA dynamic ensemble View Full Text


Ontology type: schema:ScholarlyArticle      Open Access: True


Article Info

DATE

2011-08

AUTHORS

Andrew C Stelzer, Aaron T Frank, Jeremy D Kratz, Michael D Swanson, Marta J Gonzalez-Hernandez, Janghyun Lee, Ioan Andricioaei, David M Markovitz, Hashim M Al-Hashimi

ABSTRACT

Current approaches used to identify protein-binding small molecules are not suited for identifying small molecules that can bind emerging RNA drug targets. By docking small molecules onto an RNA dynamic ensemble constructed by combining NMR spectroscopy and computational molecular dynamics, we virtually screened small molecules that target the entire structure landscape of the transactivation response element (TAR) from HIV type 1 (HIV-1). We quantitatively predict binding energies for small molecules that bind different RNA conformations and report the de novo discovery of six compounds that bind TAR with high affinity and inhibit its interaction with a Tat peptide in vitro (K(i) values of 710 nM-169 μM). One compound binds HIV-1 TAR with marked selectivity and inhibits Tat-mediated activation of the HIV-1 long terminal repeat by 81% in T-cell lines and HIV replication in an HIV-1 indicator cell line (IC(50) ∼23.1 μM). More... »

PAGES

553

References to SciGraph publications

Identifiers

URI

http://scigraph.springernature.com/pub.10.1038/nchembio.596

DOI

http://dx.doi.org/10.1038/nchembio.596

DIMENSIONS

https://app.dimensions.ai/details/publication/pub.1047767261

PUBMED

https://www.ncbi.nlm.nih.gov/pubmed/21706033


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RDF/XML is a standard XML format for linked data.

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