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

الملخص EN

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 rCV2 (0.5267) and non-cross-validated r2 (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.