Structure-Based Modeling of Histone Deacetylases Inhibitors

作者: Rino Ragno

DOI: 10.1016/B978-0-12-802808-7.00006-X

关键词:

摘要: In this chapter, the application of various structure-based modeling techniques and protocols to HDAC enzymes are reviewed. This chapter focuses on drug discovery approaches histone deacetylase (HDAC) inhibitors (HDACi) that were applied by Rome Center for Molecular Design lab. covers mainly zinc-based HDACi, although some studies NAD-based (sirtuin) also included at end chapter.

参考文章(49)
A.M. Doweyko, Three-Dimensional Quantitative Structure–Activity Relationship: The State of the Art Comprehensive Medicinal Chemistry II. ,vol. 4, pp. 575- 595 ,(2007) , 10.1016/B0-08-045044-X/00266-2
G Brosch, E.I. Georgieva, G López-Rodas, H Lindner, P Loidl, Specificity of Zea mays histone deacetylase is regulated by phosphorylation. Journal of Biological Chemistry. ,vol. 267, pp. 20561- 20564 ,(1992) , 10.1016/S0021-9258(19)36722-5
Sugunadevi Sakkiah, Mahreen Arooj, Guang Ping Cao, Keun Woo Lee, Insight the C-Site Pocket Conformational Changes Responsible for Sirtuin 2 Activity Using Molecular Dynamics Simulations PLoS ONE. ,vol. 8, pp. e59278- 11 ,(2013) , 10.1371/JOURNAL.PONE.0059278
Antonello Mai, Silvio Massa, Sergio Valente, Silvia Simeoni, Rino Ragno, Patrizia Bottoni, Roberto Scatena, Gerald Brosch, Aroyl-pyrrolyl hydroxyamides: influence of pyrrole C4-phenylacetyl substitution on histone deacetylase inhibition. ChemMedChem. ,vol. 1, pp. 225- 237 ,(2006) , 10.1002/CMDC.200500015
M. Gertz, F. Fischer, G. T. T. Nguyen, M. Lakshminarasimhan, M. Schutkowski, M. Weyand, C. Steegborn, Ex-527 inhibits Sirtuins by exploiting their unique NAD+-dependent deacetylation mechanism Proceedings of the National Academy of Sciences of the United States of America. ,vol. 110, pp. 201303628- ,(2013) , 10.1073/PNAS.1303628110
Di-Fei Wang, Olaf Wiest, Paul Helquist, Hsuan-Yin Lan-Hargest, Norbert L. Wiech, On the function of the 14 A long internal cavity of histone deacetylase-like protein: implications for the design of histone deacetylase inhibitors. Journal of Medicinal Chemistry. ,vol. 47, pp. 3409- 3417 ,(2004) , 10.1021/JM0498497
Leonard Blackwell, Jacqueline Norris, Carla M. Suto, William P. Janzen, The use of diversity profiling to characterize chemical modulators of the histone deacetylases. Life Sciences. ,vol. 82, pp. 1050- 1058 ,(2008) , 10.1016/J.LFS.2008.03.004
Silvio Massa, Antonello Mai, Gianluca Sbardella, Monica Esposito, Rino Ragno, Peter Loidl, Gerald Brosch, 3-(4-aroyl-1H-pyrrol-2-yl)-N-hydroxy-2-propenamides, a new class of synthetic histone deacetylase inhibitors. Journal of Medicinal Chemistry. ,vol. 44, pp. 2069- 2072 ,(2001) , 10.1021/JM015515V
Antonello Mai, Silvio Massa, Riccardo Pezzi, Dante Rotili, Peter Loidl, Gerald Brosch, Discovery of (aryloxopropenyl)pyrrolyl hydroxyamides as selective inhibitors of class IIa histone deacetylase homologue HD1-A. Journal of Medicinal Chemistry. ,vol. 46, pp. 4826- 4829 ,(2003) , 10.1021/JM034167P