Three-dimensional Quantitative Structure-Activity Relationship Study of Tyrosine Kinase Inhibitors

Abstract

Three-dimensional quantitative structure-activity relationships of isoflavone and quinolone derivatives as tyrosine kinase inhibitors were studied using the flexible atom receptor model (FLARM) method. Some 3D-QSAR models were built with high correlation coefficients. The flexible atom receptor model also gives the pseudo receptor model, which indicates possible interactions between receptor and the ligand. The possible interactions between the ligand and the receptor in the pseudo receptor model are in accordance with those in the Novartis pharmacophore model.