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作者:

Zhang, Na (Zhang, Na.) | Zhong, Rugang (Zhong, Rugang.) (学者:钟儒刚)

收录:

Scopus SCIE PubMed

摘要:

Protein kinase CK2 is involved in a broad range of physiological events. 3,8-dibromo-7-hydroxy-4-methylchromen-2-one (DBC) analogues show favorable inhibitory activity targeting CK2 alpha. Two methods were used to build 3D-QSAR models for DBC derivatives. The ligand-based (LB) studies were performed based on the lower energy conformations employing atom fit alignment rule. The receptor-based (RB) models were also derived using bioactive conformations. Contour maps of RB CoMSIA model (q(2) = 0.694, r(2) = 0.916, N (no. of components) = 7, r(pred)(2) = 0.87) including the steric, electronic, hydrophobic and hydrogen bond acceptor fields were employed to explain factors affecting activities of inhibitors. The good consistency between the contour maps and the properties of CK2 alpha amino acids provide useful hints for new inhibitors design. Crown Copyright (C) 2009 Published by Elsevier Masson SAS. All rights reserved.

关键词:

3D-QSAR CK2 alpha DBC derivative Docking

作者机构:

  • [ 1 ] [Zhang, Na]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China
  • [ 2 ] [Zhong, Rugang]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China

通讯作者信息:

  • [Zhang, Na]Beijing Univ Technol, Coll Life Sci & Bioengn, Beijing 100124, Peoples R China

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来源 :

EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

ISSN: 0223-5234

年份: 2010

期: 1

卷: 45

页码: 292-297

6 . 7 0 0

JCR@2022

ESI学科: CHEMISTRY;

JCR分区:1

中科院分区:2

被引次数:

WoS核心集被引频次: 33

SCOPUS被引频次: 34

ESI高被引论文在榜: 0 展开所有

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