Der Pharma Chemica
Journal for Medicinal Chemistry, Pharmaceutical Chemistry, Pharmaceutical Sciences and Computational Chemistry
ISSN: 0975-413X
Abstract
QSAR Analysis of Anticancer Activity of Indolin Derivatives as Vascular Endothelial Growth Factor Receptor (VEGFR-2) Inhibitors
Author(s): Siddharth J. Modi and Vithal M. KulkarniA series of indolin derivatives as anticancer agent was examined to determine the structural requirement of vascular endothelial growth factor receptor (VEGFR-2) inhibition by three-dimensional quantitative structural activity relationship (3D-QSAR) using comparative molecular field analysis (CoMFA) and comparative molecular similarity indices analysis (CoMSIA) methods. Evaluation of 31 compounds (training set) served to established model, which was validated by evaluation of a set of 13 compounds (test set). The lowest energy conformer of a most active molecule obtained from the systematic search was used as the template structure for alignment of data set. The optimum partial least square analysis (PLS) for CoMFA and CoMSIA models exhibited good ‘leave-one-out’ crossvalidated coefficient (q2) of 0.758 and 0.805, the coefficient of determination (r2) of 0.950 and 0.934 and good predictive power of (r2 pred) of 0.885 and 0.861 respectively. The final model of QSAR along with information assembled from contour maps may be used for designing novel indolin derivatives as potent anticancer agents
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