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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.<\/jats:p>\n                  <jats:p\/>","DOI":"10.1039\/c5mb00352k","type":"journal-article","created":{"date-parts":[[2015,7,31]],"date-time":"2015-07-31T07:03:35Z","timestamp":1438326215000},"page":"2907-2914","update-policy":"https:\/\/doi.org\/10.1039\/rsc_crossmark_policy","source":"Crossref","is-referenced-by-count":11,"title":["Computational predictions of corroles as a class of Hsp90 inhibitors"],"prefix":"10.1093","volume":"11","author":[{"given":"Ruijie D","family":"Teo","sequence":"first","affiliation":[{"name":"Division of Chemistry and Chemical Engineering, California Institute of Technology b , Pasadena, California 91125, USA"},{"name":"Materials and Process Simulation Center, California Institute of Technology a , Pasadena, California 91125, USA wag@wag.caltech.edu"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Sijia S","family":"Dong","sequence":"additional","affiliation":[{"name":"Division of Chemistry and Chemical Engineering, California Institute of Technology b , Pasadena, California 91125, USA"},{"name":"Materials and Process Simulation Center, California Institute of Technology a , Pasadena, California 91125, USA wag@wag.caltech.edu"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zeev","family":"Gross","sequence":"additional","affiliation":[{"name":"Schulich Faculty of Chemistry, Technion\u2014Israel Institute of Technology c , Haifa 32000, Israel"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Harry B","family":"Gray","sequence":"additional","affiliation":[{"name":"Division of Chemistry and Chemical Engineering, California Institute of Technology b , Pasadena, California 91125, USA"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"suffix":"III","given":"William A.","family":"Goddard","sequence":"additional","affiliation":[{"name":"Division of Chemistry and Chemical Engineering, California Institute of Technology b , Pasadena, California 91125, USA"},{"name":"Materials and Process Simulation Center, California Institute of Technology a , Pasadena, California 91125, USA wag@wag.caltech.edu"}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"286","published-online":{"date-parts":[[2015,7,31]]},"reference":[{"key":"2026010815114464600_cit1","doi-asserted-by":"crossref","first-page":"910","DOI":"10.1021\/cb900159n","volume":"4","author":"Okun","year":"2009","journal-title":"ACS Chem. 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