Studies on the inhibitory models of pyrazoline derivatives as EGFR kinase inhibitors by 3D-QSAR and molecular docking

被引：2

作者：

Li, Peizhen ^{[1
]}

Tian, Yueli ^{[1
]}

Zhai, Honglin ^{[1
]}

Deng, Fangfang ^{[1
]}

Xie, Meihong ^{[1
]}

Zhang, Xiaoyun ^{[1
]}

机构：

[1] Lanzhou Univ, Coll Chem & Chem Engn, Lanzhou 730000, Peoples R China

来源：

MEDICINAL CHEMISTRY RESEARCH | 2014年 / 23卷 / 06期

基金：

中国国家自然科学基金;

关键词：

Pyrazole derivatives; EGFR inhibitors; 3D-QSAR; CoMFA; CoMSIA; Molecular docking; RECEPTOR TYROSINE KINASE; SIMILARITY INDEXES; PROTEIN-KINASES; FIELD ANALYSIS; BREAST-CANCER; DESIGN; REGRESSION; BINDING; LIGAND; QSAR;

D O I：

10.1007/s00044-013-0874-z

中图分类号：

R914 [药物化学];

学科分类号：

100701 ;

摘要：

The development of EGFR kinase inhibitors attracts much attention of research for treating of cancer in recent years. In this work, based on a dataset composed of 46 EGFR kinase inhibitors, the combination of three-dimensional quantitative structure-activity relationship (3D-QSAR), molecular docking was applied to reveal structural characteristics impacting the inhibitory activity of EGFR, and to provide a better understanding of the binding modes between inhibitors and EGFR kinase. 3D-QSAR models of pyrazoline derivatives were established to reveal how steric, electrostatic, hydrophobic, and H-bond acceptor interactions contribute to inhibitors' bioactivities, which were unanimous in the docking results. Furthermore, based on the most active compound, several new molecules with high inhibitory activity were obtained.

引用

页码：2869 / 2879

页数：11

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