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

Shunlai Li | Zendy; Rutao Zhang | Zendy; Hongguang Du | Zendy

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

Author(s) -

Shunlai Li,

Rutao Zhang,

Hongguang Du

Publication year - 2013

Publication title -

journal of chemistry

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.436

H-Index - 50

eISSN - 2090-9063

pISSN - 2090-9071

DOI - 10.1155/2013/374804

Subject(s) - chemistry , quantitative structure–activity relationship , pyrrole , vegf receptors , kinase , kinase insert domain receptor , combinatorial chemistry , series (stratigraphy) , stereochemistry , computational chemistry , vascular endothelial growth factor , biochemistry , organic chemistry , cancer research , vascular endothelial growth factor a , paleontology , biology

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 (0.5267) and non-cross-validated (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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