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In this study pharmacophore modeling and molecular docking investigations have been performed on pyrazolylaminoquinazoline derivatives, highly potent fibroblast growth factor receptor2 (FGFR2) inhibitors. The best pharmacophore hypotheses displaying five features (ADHRR.2051 and AADHR.798) were generated using a set of 28 compounds. The associated 3D atom-based quantitative structure – activity relationships (QSAR) models were statistically robust showing high correlation coefficients (R-squared = 0.981 / 0.982), and cross validation coefficients (Q-squared = 0.645 / 0.671). The R-Pearson values for the test set of 0.805 / 0.820 indicate that the models are robust and exhibit good predictive power. The interactions of pyrazolylaminoquinazoline with FGFR2 binding site revealed two hydrogen bonds with Ala567. The obtained pharmacophore, 3D atom-based QSAR models and binding features resulted from docking studies can help medicinal chemists to design new pyrazolylaminoquinazoline inhibitors with improved potency.

revista de chimie

Pharmacophore Modeling and Docking Study of Pyrazolylaminoquinazoline Derivatives as Highly Potent Fibroblast Growth Factor Receptor Inhibitors2 (FGFR2)