组蛋白去乙酰化酶的计算研究及选择性组蛋白去乙酰化酶抑制剂的设计
Computational studies on the histone deacetylases and the design of selective histone deacetylase inhibitors.
作者信息
Wang Difei
机构信息
Laboratory of Cell Biology, National Cancer Institute, National Institutes of Health, Bethesda, MD 20892, USA.
出版信息
Curr Top Med Chem. 2009;9(3):241-56. doi: 10.2174/156802609788085287.
Abstract
The catalytic activity of the histone deacetylase (HDAC) enzymes is directly relevant to the pathogenesis of cancer as well as several other diseases. HDAC inhibitors have been shown to have the potential to treat several types of cancers. The role of computational study of the HDAC enzymes is reviewed, with particular emphasis on the important role of molecular modeling to the development of HDAC inhibitors with improved efficacy and selectivity. The use of two computational approaches--one structure-based, and the second ligand-based--toward inhibitors against the different HDAC sub-classes, are summarized.
摘要
组蛋白去乙酰化酶（HDAC）的催化活性与癌症以及其他几种疾病的发病机制直接相关。已证明HDAC抑制剂具有治疗多种癌症的潜力。本文综述了HDAC酶的计算研究作用，特别强调了分子建模在开发具有更高疗效和选择性的HDAC抑制剂方面的重要作用。总结了针对不同HDAC亚类抑制剂的两种计算方法——一种基于结构，另一种基于配体。
相似文献
1
Computational studies on the histone deacetylases and the design of selective histone deacetylase inhibitors.
Curr Top Med Chem. 2009;9(3):241-56. doi: 10.2174/156802609788085287.
2
Chemical origins of isoform selectivity in histone deacetylase inhibitors.
Curr Pharm Des. 2008;14(6):505-28. doi: 10.2174/138161208783885353.
3
Histone deacetylase inhibitors: design, structure-activity relationships and therapeutic implications for cancer.
Anticancer Agents Med Chem. 2009 Jul;9(6):661-92. doi: 10.2174/187152009788679976.
4
Histone deacetylation in epigenetics: an attractive target for anticancer therapy.
Med Res Rev. 2005 May;25(3):261-309. doi: 10.1002/med.20024.
5
Isoform-selective histone deacetylase inhibitors.
Chem Soc Rev. 2008 Jul;37(7):1402-13. doi: 10.1039/b703830p. Epub 2008 May 8.
6
Toward selective histone deacetylase inhibitor design: homology modeling, docking studies, and molecular dynamics simulations of human class I histone deacetylases.
J Med Chem. 2005 Nov 3;48(22):6936-47. doi: 10.1021/jm0505011.
7
Structural biasing elements for in-cell histone deacetylase paralog selectivity.
J Am Chem Soc. 2003 May 14;125(19):5586-7. doi: 10.1021/ja0341440.
8
Chlamydocin analogs bearing carbonyl group as possible ligand toward zinc atom in histone deacetylases.
Bioorg Med Chem. 2006 May 15;14(10):3438-46. doi: 10.1016/j.bmc.2005.12.063. Epub 2006 Jan 24.
9
2-Trifluoroacetylthiophenes, a novel series of potent and selective class II histone deacetylase inhibitors.
Bioorg Med Chem Lett. 2008 Jun 1;18(11):3456-61. doi: 10.1016/j.bmcl.2008.02.026. Epub 2008 Feb 14.
10
Histone deacetylase inhibitors: latest developments, trends and prospects.
Curr Med Chem Anticancer Agents. 2005 Sep;5(5):529-60. doi: 10.2174/1568011054866946.
引用本文的文献
1
Repurposing of known drugs from multiple libraries to identify novel and potential selective inhibitors of HDAC6 via approach and molecular modeling.
Heliyon. 2024 Jul 23;10(15):e35020. doi: 10.1016/j.heliyon.2024.e35020. eCollection 2024 Aug 15.
2
The Importance of Structural Water in HDAC8 for Correct Binding Pose Applied for Drug Design of Anticancer Molecules.
Anticancer Agents Med Chem. 2024;24(15):1109-1125. doi: 10.2174/0118715206299644240523054454.
3
A Review on Molecular Docking on HDAC Isoforms: Novel Tool for Designing Selective Inhibitors.
Pharmaceuticals (Basel). 2023 Nov 22;16(12):1639. doi: 10.3390/ph16121639.
4
Exploration of Structure-Activity Relationship Using Integrated Structure and Ligand Based Approach: Hydroxamic Acid-Based HDAC Inhibitors and Cytotoxic Agents.
Turk J Pharm Sci. 2023 Aug 22;20(4):270-284. doi: 10.4274/tjps.galenos.2022.12269.
5
Anchor extension: a structure-guided approach to design cyclic peptides targeting enzyme active sites.
Nat Commun. 2021 Jun 7;12(1):3384. doi: 10.1038/s41467-021-23609-8.
6
Targeting Several Biologically Reported Targets of Glioblastoma Multiforme by Assaying 2D and 3D Cultured Cells.
Cell Mol Neurobiol. 2022 Aug;42(6):1909-1920. doi: 10.1007/s10571-021-01072-9. Epub 2021 Mar 19.
7
Identification of histone deacetylase inhibitors with (arylidene)aminoxy scaffold active in uveal melanoma cell lines.
J Enzyme Inhib Med Chem. 2021 Dec;36(1):34-47. doi: 10.1080/14756366.2020.1835883.
8
Hydroxamic acid derivatives as HDAC1, HDAC6 and HDAC8 inhibitors with antiproliferative activity in cancer cell lines.
Sci Rep. 2020 Jun 26;10(1):10462. doi: 10.1038/s41598-020-67112-4.
9
In Silico Identification of Potential Inhibitor Against a Fungal Histone Deacetylase, RPD3 from .
Molecules. 2019 May 31;24(11):2075. doi: 10.3390/molecules24112075.
10
HDAC6 Brain Mapping with [F]Bavarostat Enabled by a Ru-Mediated Deoxyfluorination.
ACS Cent Sci. 2017 Sep 27;3(9):1006-1014. doi: 10.1021/acscentsci.7b00274. Epub 2017 Sep 6.
本文引用的文献
1
Drug Insight: histone deacetylase inhibitor-based therapies for cutaneous T-cell lymphomas.
Nat Clin Pract Oncol. 2008 Dec;5(12):714-26. doi: 10.1038/ncponc1238. Epub 2008 Oct 7.
2
Therapeutic application of histone deacetylase inhibitors for central nervous system disorders.
Nat Rev Drug Discov. 2008 Oct;7(10):854-68. doi: 10.1038/nrd2681.
3
Residues in the 11 A channel of histone deacetylase 1 promote catalytic activity: implications for designing isoform-selective histone deacetylase inhibitors.
J Med Chem. 2008 Sep 25;51(18):5542-51. doi: 10.1021/jm800081j. Epub 2008 Aug 27.
4
The NAD+-dependent deacetylase SIRT1 modulates CLOCK-mediated chromatin remodeling and circadian control.
Cell. 2008 Jul 25;134(2):329-40. doi: 10.1016/j.cell.2008.07.002.
5
SIRT1 regulates circadian clock gene expression through PER2 deacetylation.
Cell. 2008 Jul 25;134(2):317-28. doi: 10.1016/j.cell.2008.06.050.
6
Use of the nitrile oxide cycloaddition (NOC) reaction for molecular probe generation: a new class of enzyme selective histone deacetylase inhibitors (HDACIs) showing picomolar activity at HDAC6.
J Med Chem. 2008 Aug 14;51(15):4370-3. doi: 10.1021/jm8002894. Epub 2008 Jul 22.
7
Structural and functional analysis of the human HDAC4 catalytic domain reveals a regulatory structural zinc-binding domain.
J Biol Chem. 2008 Sep 26;283(39):26694-704. doi: 10.1074/jbc.M803514200. Epub 2008 Jul 8.
8
Histone deacetylase inhibitors: mechanisms of cell death and promise in combination cancer therapy.
Cancer Lett. 2008 Sep 28;269(1):7-17. doi: 10.1016/j.canlet.2008.03.037. Epub 2008 May 6.
9
Structural origin of selectivity in class II-selective histone deacetylase inhibitors.
J Med Chem. 2008 May 22;51(10):2898-906. doi: 10.1021/jm7015254. Epub 2008 Apr 16.
10
Histone deacetylase inhibitors in lymphoma and solid malignancies.
Expert Rev Anticancer Ther. 2008 Mar;8(3):413-32. doi: 10.1586/14737140.8.3.413.
Zotero 插件