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QSAR study of dipeptidyl peptidase-4 inhibitors based on the Monte Carlo method

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Abstract

The Monte Carlo method was used for quantitative structure–activity relationships modeling of 36 quinoline/isoquinoline derivatives acting as dipeptidyl peptidase-4 inhibitors. Quantitative structure–activity relationships models were calculated with the representation of the molecular structure by the simplified molecular input-line entry system with one random split into the training and the test set. The statistical quality of the developed model was good. The best calculated quantitative structure–activity relationships model had the following statistical parameters: r 2 = 0.9573 for the training set and r 2 = 0.9079 for the test set. Structural indicators defined as molecular fragments responsible for increases and decreases in the inhibition activity were calculated. The computer-aided design of new compounds as potential dipeptidyl peptidase-4 inhibitors with the application of defined structural alerts was presented.

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Acknowledgments

This work has been supported by the Ministry of Education and Science, the Republic of Serbia, under Project Number 43012.

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Authors and Affiliations

  1. Faculty of Medicine, Department of Biochemistry, University of Niš, Niš, Serbia

    Dušan Sokolović

  2. Health Center Niš, Niš, Serbia

    Jasmina Ranković

  3. Faculty of Sport and Physical Education Leposavić, University of Pristina, Prishtina, Serbia

    Veroljub Stanković, Rade Stefanović, Sladjan Karaleić, Branimir Mekić, Vesko Milenković & Jadranka Kocić

  4. Faculty of Medicine, Department of Chemistry, University of Niš, Bulevar Dr Zorana Đinđića 81, 18000, Niš, Serbia

    Aleksandar M. Veselinović

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  1. Dušan Sokolović
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  2. Jasmina Ranković
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Correspondence to Aleksandar M. Veselinović.

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Sokolović, D., Ranković, J., Stanković, V. et al. QSAR study of dipeptidyl peptidase-4 inhibitors based on the Monte Carlo method. Med Chem Res 26, 796–804 (2017). https://doi.org/10.1007/s00044-017-1792-2

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  • DOI: https://doi.org/10.1007/s00044-017-1792-2

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