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Two-dimensional quantitative structure–activity relationship study on polyphenols as inhibitors of α-glucosidase

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Abstract

Polyphenols and their derivates have been reported to exhibit inhibitory activity against α-glucosidase. The relationship between structure and inhibitory activity of polyphenols was studied by means of multiple linear regression analysis with use of various descriptors derived from the 2D and 3D representations of molecules and physicochemical parameters calculated by DRAGON. The best model for the prediction of inhibitory activity was obtained using combination of topological charge index (JGI2), information index (CIC2) and number of exo-conjugated C atoms (nCconjR). This study revealed that an enhanced inhibitory activity of polyphenols is mainly conditioned by stabilization of molecule due to intramolecular electron and charge delocalization.

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Acknowledgments

This work was supported by grants nos. 098-1770495-2919 (S. N.), 022-1770495-2901 and 079-0000000-3211 (V. R.; D. B.), awarded by the Ministry of Science, Education and Sport of the Republic of Croatia.

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Authors and Affiliations

  1. Department of Chemistry, Faculty of Agriculture, Josip Juraj Strossmayer University of Osijek, Kralja Petra Svačića 1d, 31000, Osijek, Croatia

    Vesna Rastija & Drago Bešlo

  2. The Rugjer Boskovic Institute, P.O. Box 180, 10002, Zagreb, Croatia

    Sonja Nikolić

Authors
  1. Vesna Rastija
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  2. Drago Bešlo
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  3. Sonja Nikolić
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Correspondence to Vesna Rastija.

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Rastija, V., Bešlo, D. & Nikolić, S. Two-dimensional quantitative structure–activity relationship study on polyphenols as inhibitors of α-glucosidase. Med Chem Res 21, 3984–3993 (2012). https://doi.org/10.1007/s00044-011-9938-0

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  • DOI: https://doi.org/10.1007/s00044-011-9938-0

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