泡林酮对GSK-3β抑制作用的3D-QSAR建模中原子电荷计算方案的选择。 - Suppr

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超能文献

The choice of atomic charges calculation scheme in 3D-QSAR modelling of GSK-3β inhibition by paullones.

作者信息

Osolodkin D I, Shulga D A, Tsareva D A, Oliferenko A A, Palyulin V A, Zefirov N S

机构信息

Department of Chemistry, Moscow State University, Moscow, 119991, Russia.

出版信息

Dokl Biochem Biophys. 2010 Sep-Oct;434:274-8. doi: 10.1134/S1607672910050145. Epub 2010 Oct 20.

DOI:10.1134/S1607672910050145

PMID:20960255

Abstract

摘要

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本文引用的文献

Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins.比较分子场分析（CoMFA）。1. 形状对类固醇与载体蛋白结合的影响。

J Am Chem Soc. 1988 Aug 1;110(18):5959-67. doi: 10.1021/ja00226a005.

GSK-3: a key player in neurodegeneration and memory.糖原合成酶激酶-3：神经退行性变和记忆中的关键因子。

IUBMB Life. 2009 May;61(5):516-21. doi: 10.1002/iub.187.

9-cyano-1-azapaullone (cazpaullone), a glycogen synthase kinase-3 (GSK-3) inhibitor activating pancreatic beta cell protection and replication.9-氰基-1-氮杂泡林（cazpaullone），一种糖原合酶激酶-3（GSK-3）抑制剂，可激活胰腺β细胞保护和复制。

J Med Chem. 2008 Apr 10;51(7):2196-207. doi: 10.1021/jm701582f. Epub 2008 Mar 18.

Fast tools for calculation of atomic charges well suited for drug design.适用于药物设计的快速原子电荷计算工具。

SAR QSAR Environ Res. 2008 Jan-Mar;19(1-2):153-65. doi: 10.1080/10629360701844142.

Kirchhoff atomic charges fitted to multipole moments: implementation for a virtual screening system.拟合到多极矩的基尔霍夫原子电荷：虚拟筛选系统的实现

J Comput Chem. 2008 Jun;29(8):1332-43. doi: 10.1002/jcc.20892.

Role of glycogen synthase kinase-3 in insulin resistance and type 2 diabetes.糖原合酶激酶-3在胰岛素抵抗和2型糖尿病中的作用。

Curr Drug Targets. 2006 Nov;7(11):1435-41. doi: 10.2174/1389450110607011435.

Epoxide-containing side chains enhance antiproliferative activity of paullones.

Eur J Med Chem. 2005 Jul;40(7):655-61. doi: 10.1016/j.ejmech.2005.02.004. Epub 2005 Apr 7.

Evaluation and comparison of 3D-QSAR CoMSIA models for CDK1, CDK5, and GSK-3 inhibition by paullones.

J Med Chem. 2004 Jan 1;47(1):22-36. doi: 10.1021/jm0308904.

Eur J Biochem. 2000 Oct;267(19):5983-94. doi: 10.1046/j.1432-1327.2000.01673.x.

Paullones, a series of cyclin-dependent kinase inhibitors: synthesis, evaluation of CDK1/cyclin B inhibition, and in vitro antitumor activity.泡林酮类，一系列细胞周期蛋白依赖性激酶抑制剂：合成、CDK1/细胞周期蛋白B抑制作用评估及体外抗肿瘤活性

J Med Chem. 1999 Jul 29;42(15):2909-19. doi: 10.1021/jm9900570.

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