Computational predictions of corroles as a class of Hsp90 inhibitors

Ruijie D. Teo, Sijia S. Dong, Zeev Gross, Harry B. Gray, William A. Goddard

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


Corroles have been shown experimentally to cause cell cycle arrest, and there is some evidence that this might be attributed to an inhibitory effect of corroles on Heat shock protein 90 (Hsp90), which is known to play a vital role in cancer cell proliferation. In this study, we used molecular dynamics to examine the interaction of gallium corroles with Hsp90, and found that they can bind preferentially to the ATP-binding N-terminal site. We also found that structural variations of the corrole ring can influence the binding energies and affinities of the corrole to Hsp90. We predict that both the bis-carboxylated corrole (4-Ga) and a proposed 3,17-bis-sulfonated corrole (7-Ga) are promising alternatives to Ga(iii) 5,10,15-tris(pentafluorophenyl)-2,17-bis(sulfonic acid)-corrole (1-Ga) as anti-cancer agents.

Original languageEnglish (US)
Pages (from-to)2907-2914
Number of pages8
JournalMolecular BioSystems
Issue number11
StatePublished - 2015

Bibliographical note

Publisher Copyright:
© The Royal Society of Chemistry 2015.

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