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Structure-activity relationships of benzothiazole-based Hsp90 C-terminal-domain inhibitors [Elektronski vir]Dernovšek, Jaka ...Heat shock protein 90 (Hsp90) is a chaperone responsible for the maturation of many cancer-related proteins, and is therefore an important target for the design of new anticancer agents. Several ... Hsp90 N-terminal domain inhibitors have been evaluated in clinical trials, but none have been approved as cancer therapies. This is partly due to induction of the heat shock response, which can be avoided using Hsp90 C-terminal-domain (CTD) inhibition. Several structural features have been shown to be useful in the design of Hsp90 CTD inhibitors, including an aromatic ring, a cationic center and the benzothiazole moiety. This study established a previously unknown link between these structural motifs. Using ligand-based design methodologies and structure-based pharmacophore models, a library of 29 benzothiazole-based Hsp90 CTD inhibitors was prepared, and their antiproliferative activities were evaluated in MCF-7 breast cancer cells. Several showed low-micromolar IC50, with the most potent being compounds 5g and 9i (IC50, 2.8 - 0.1, 3.9 - 0.1 [micro]M, respectively). Based on these results, a ligand-based structure-activity relationship model was built, and molecular dynamics simulation was performed to elaborate the binding mode of compound 9i. Moreover, compound 9i showed degradation of Hsp90 client proteins and no induction of the heat shock response.Source: Pharmaceutics [Elektronski vir]. - ISSN 1999-4923 (Vol. 13, iss. 8, 2021, str. 1-31)Type of material - e-article ; adult, seriousPublish date - 2021Language - englishCOBISS.SI-ID - 73315587
Author
Dernovšek, Jaka |
Zajec, Živa, farmacevtka |
Durcik, Martina |
Peterlin-Mašič, Lucija |
Gobec, Martina, 1983- |
Zidar, Nace |
Tomašič, Tihomir
Topics
Rak (medicina) |
Zdravljenje |
zaviralci |
benzotiazol |
alosterija |
allosteric |
Hsp90 |
benzothiazole |
cancer |
inhibitor |
cancer therapy
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DRS, in which the journal is indexed
Database name | Field | Year |
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Links to authors' personal bibliographies | Links to information on researchers in the SICRIS system |
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Dernovšek, Jaka | 54784 |
Zajec, Živa, farmacevtka | 53670 |
Durcik, Martina | 50490 |
Peterlin-Mašič, Lucija | 19317 |
Gobec, Martina, 1983- | 32034 |
Zidar, Nace | 28905 |
Tomašič, Tihomir | 28334 |
Source: Personal bibliographies
and: SICRIS
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