3D-QSAR Study on a Series of VEGFR-2 Kinase Inhibitors: 3-Pyrrole Substituted Indolin-2-Ones Compounds

被引：1
|
作者：
Li, Shunlai [1 ]
Zhang, Rutao [1 ]
Du, Hongguang [1 ]
机构：
[1] Beijing Univ Chem Technol, Coll Sci, Beijing 100029, Peoples R China
来源：
JOURNAL OF CHEMISTRY | 2013年 / 2013卷
关键词：
ENDOTHELIAL GROWTH-FACTOR; MOLECULAR-FIELD ANALYSIS; TYROSINE KINASE; FACTOR RECEPTOR-2; ANGIOGENESIS; DISCOVERY; DESIGN;
D O I：
10.1155/2013/374804
中图分类号：
O6 [化学];
学科分类号：
0703 ;
摘要：
The vascular endothelial growth factor receptor-2 kinases (VEGFR-2) are attractive targets for the development of anticancer agents. Self-organizing molecular field analysis (SOMFA) (a simple three-dimensional quantitative structure-activity relationship (3D-QSAR) method) is used to study the structure-activity correlation of 3-pyrrole substituted indolin-2-ones VEGFR-2 inhibitors. The statistical results, cross-validated r(CV)(2) (0.5267) and non-cross-validated r(2) (0.5623), show a reliable predictive ability. The contributions of shape and electrostatic fields are 42.7% and 57.3%, respectively. Analysis of SOMFA models through shape and electrostatic grids provide useful information for the design and optimization of new 3-pyrrole substituted indolin-2-one based VEGFR-2 inhibitors.
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页数：8
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