Cheminformatics based 3D-QSAR study on a series of 1,2-naphthoquinone derivatives as PTP 1B inhibitors.

Self-organizing molecular field analysis (SOMFA), a simple three-dimensional quantitative structure activity relationship (3D-QSAR) based cheminformatics method was used in present case to study the correlation between the molecular properties and the PTP 1B inhibitory activities of a series of 1,2-naphthoquinone that acts as selective PTP 1B inhibitors. The statistical results, cross-validated r2(cv) and non cross-validated r2, F-test value showed a satisfied predictive ability (r2(pred)). The spatial arrangement of the shape and electrostatic potential could be used as a guide for further development of selective and more potent PTP 1B inhibitors.