Discovery of a novel histone deacetylase 8 inhibitor by virtual screening

被引：18

作者：

Zhang, Lei ^{[1
]}

Li, Minyong ^{[1
]}

Feng, Jinhong ^{[1
]}

Fang, Hao ^{[1
]}

Xu, Wenfang ^{[1
]}

机构：

[1] Shandong Univ, Dept Med Chem, Sch Pharm, Jinan 250012, Shandong, Peoples R China

来源：

MEDICINAL CHEMISTRY RESEARCH | 2012年 / 21卷 / 02期

基金：

国家高技术研究发展计划(863计划);

关键词：

Histone deacetylase inhibitors; Virtual screening; Pharmacophore modeling; Docking; INCREMENTAL CONSTRUCTION; HDAC INHIBITORS; ACETYLATION; FAMILY; CANCER; UBIQUITINATION;

D O I：

10.1007/s00044-010-9519-7

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

In order to develop potent histone deacetylase inhibitors, a virtual screening approach was performed to discover novel lead structures. A commercial database containing about 167,000 molecules was in silico filtered by rule of five, zinc-binding groups, pharmacophore models, and binding pattern analysis. At last, three molecules were selected for enzyme inhibition assay, and one compound 02 has IC(50) of 1.6 mu M against histone deacetylase 8 (HDAC8).

引用

页码：152 / 156

页数：5

共 50 条

[21] Discovery of a novel protein kinase B inhibitor by structure-based virtual screening
Medina-Franco, Jose L.
Giulianotti, Marc A.
Yu, Yongping
Shen, Liangliang
Yao, Libo
Singh, Narender
BIOORGANIC & MEDICINAL CHEMISTRY LETTERS, 2009, 19 (16) : 4634 - 4638
[22] Histone deacetylase inhibitors suppress mutant p53 transcription via histone deacetylase 8
Yan, W.
Liu, S.
Xu, E.
Zhang, J.
Zhang, Y.
Chen, X.
Chen, X.
ONCOGENE, 2013, 32 (05) : 599 - 609
[23] Dynamic Structure-Based Pharmacophore Model Development: A New and Effective Addition in the Histone Deacetylase 8 (HDAC8) Inhibitor Discovery
Thangapandian, Sundarapandian
John, Shalini
Lee, Yuno
Kim, Songmi
Lee, Keun Woo
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2011, 12 (12) : 9440 - 9462
[24] Discovery of the First Histone Deacetylase 6/8 Dual Inhibitors
Olson, David E.
Wagner, Florence F.
Kaya, Taner
Gale, Jennifer P.
Aidoud, Nadia
Davoine, Emeline L.
Lazzaro, Fanny
Weiwer, Michel
Zhang, Yan-Ling
Holson, Edward B.
JOURNAL OF MEDICINAL CHEMISTRY, 2013, 56 (11) : 4816 - 4820
[25] Histone deacetylase inhibitor based prodrugs
Fan, Wenli
Zhang, Lihui
Jiang, Qixao
Song, Weiguo
Yan, Fang
Zhang, Lei
EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY, 2020, 203
[26] Methods for the expression, purification, and crystallization of histone deacetylase 6-inhibitor complexes
Osko, Jeremy D.
Christianson, David W.
POST-TRANSLATIONAL MODIFICATIONS THAT MODULATE ENZYME ACTIVITY, 2019, 626 : 447 - 474
[27] Screening and Phenotypical Characterization of Schistosoma mansoni Histone Deacetylase 8 (SmHDAC8) Inhibitors as Multistage Antischistosomal Agents
Saccoccia, Fulvio
Brindisi, Margherita
Gimmelli, Roberto
Relitti, Nicola
Guidi, Alessandra
Saraswati, A. Prasanth
Cavella, Caterina
Brogi, Simone
Chemi, Giulia
Butini, Stefania
Papoff, Giuliana
Senger, Johanna
Herp, Daniel
Jung, Manfred
Campiani, Giuseppe
Gemma, Sandra
Ruberti, Giovina
ACS INFECTIOUS DISEASES, 2020, 6 (01): : 100 - 113
[28] Discovery of a new class of histone deacetylase inhibitors with a novel zinc binding group
Li, Youxuan
Woster, Patrick M.
MEDCHEMCOMM, 2015, 6 (04) : 613 - 618
[29] The Discovery of Aurora Kinase Inhibitor by Multi-Docking-Based Virtual Screening
Kim, Jun-Tae
Jung, Seo Hee
Kang, Sun Young
Ryu, Chung-Kyu
Kang, Nam Sook
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES, 2014, 15 (11) : 20403 - 20412
[30] Discovery of a series of small molecules as potent histone deacetylase inhibitors
Zhang, Lei
Wang, Xuejian
Li, Xiaoguang
Xu, Wenfang
JOURNAL OF ENZYME INHIBITION AND MEDICINAL CHEMISTRY, 2014, 29 (03) : 333 - 337

← 1 2 3 4 5 →