3D-QSAR study on a series of VEGFR-2 kinase inhibitors: 3-pyrrole substituted indolin-2-ones compounds

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. © 2013 shunlai li et al.