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Computational predictions of corroles as a class of Hsp90 inhibitors

Teo, Ruijie D. and Dong, Sijia S. and Gross, Zeev and Gray, Harry B. and Goddard, William A., III (2015) Computational predictions of corroles as a class of Hsp90 inhibitors. Molecular BioSystems, 11 (11). pp. 2907-2914. ISSN 1742-206X.

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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 biscarboxylated 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.

Item Type:Article
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URLURL TypeDescription Information Information Information Information
Dong, Sijia S.0000-0002-5811-9333
Gray, Harry B.0000-0002-7937-7876
Goddard, William A., III0000-0003-0097-5716
Additional Information:© 2015 The Royal Society of Chemistry. Received 22nd May 2015, Accepted 31st July 2015, First published online 31 July 2015. A Caltech/COH grant (H.B.G. and Z.G.) and the AACR-Thomas J. Bardos Science Education Award (R.D.T.) are gratefully acknowledged. SSD and WAG were supported partially by NIH (R01NS073115 and R01AI040567). We would also like to thank Y. C. Lam for helpful discussions.
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Caltech/City of Hope Biomedical InitiativeUNSPECIFIED
AACR-Thomas J. Bardos Science Education AwardUNSPECIFIED
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Issue or Number:11
Record Number:CaltechAUTHORS:20150812-101036401
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Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:59443
Deposited By: Tony Diaz
Deposited On:12 Aug 2015 18:38
Last Modified:09 Mar 2020 13:18

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