Modeling of vascular endothelial growth factor receptor 2 (VEGFR2) kinase inhibitory activity of 2-anilino-5-aryloxazoles using chemometric tools

Abstract

The structure-activity models of the VEGFR2 kinase inhibitory activity of the derivatives of 2-anilino-5-aryloxazole have been investigated using Combinatorial Protocol in Multiple Linear Regression (CP-MLR) with nearly 500 topological descriptors which were calculated from DRAGON software. Among the descriptor classes considered collectively in the study, the inhibitory activity was, however, correlated with simple functional (FUN), topological (TOPO), atom centered fragments (ACF), molecular walk counts (MWC) and 2D-autocorrelation (2D-AUTO) descriptors. The developed models and participating descriptors in them have suggested that the substitutional modifications in the 2-anilino-5-aryloxazole moiety may have sufficient scope in optimization of prevailing inhibitory activity of these analogues.

Keywords::

• Quantitative structure-activity relationship (QSAR)
• vascular endothelial growth factor receptor 2 kinase
• 2-anilino-5-aryloxazoles
• combinatorial protocol in multiple linear regression (CP-MLR)
• VEGFR2 inhibition

Acknowledgements

We express our sincere gratitude to our Institutions for providing the necessary facilities to complete this work.