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Internet Electronic Journal of Molecular Design - IEJMD, ISSN 1538-6414, CODEN IEJMAT
ABSTRACT - Internet Electron. J. Mol. Des. September 2004, Volume 3, Number 9, 586-609

3D-QSAR of Protein Tyrosine Phosphatase 1B Inhibitors by Genetic Function Approximation
Sree M. Vadlamudi and Vithal M. Kulkarni
Internet Electron. J. Mol. Des. 2004, 3, 586-609

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Abstract:
Protein tyrosine phosphatase 1B (PTP 1B) has been implicated as negative regulator of insulin receptor signaling system. Design of small molecule PTP 1B inhibitors has received considerable attention as inhibition of PTP 1B enzyme is expected to improve insulin action, to treat non-insulin dependent diabetes mellitus (NIDDM). In this work, we report three dimensional quantitative structure activity relationship (3D-QSAR) study performed by genetic function approximation (GFA) technique on a series of benzofuran/benzothiophene biphenyls as PTP 1B inhibitors. The QSAR models were generated using 92 compounds, and the predictive ability of the resulting each model was evaluated against a test set of 26 compounds. The internal (correlation coefficient r2) and external consistency (predictive r2) of the final QSAR model was 0.694 and 0.672 respectively. Analyses of results from the present QSAR study indicate that electronic, structural, and shape descriptors govern the PTP 1B inhibitory activity.

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