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Docking and multivariate methods to explore HIV-1 drug-resistance: a comparative analysis

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Abstract

In this paper we describe a comparative analysis between multivariate and docking methods in the study of the drug resistance to the reverse transcriptase and the protease inhibitors. In our early papers we developed a simple but efficient method to evaluate the features of compounds that are less likely to trigger resistance or are effective against mutant HIV strains, using the multivariate statistical procedures PCA and DA. In the attempt to create a more solid background for the prediction of susceptibility or resistance, we carried out a comparative analysis between our previous multivariate approach and molecular docking study. The intent of this paper is not only to find further support to the results obtained by the combined use of PCA and DA, but also to evidence the structural features, in terms of molecular descriptors, similarity, and energetic contributions, derived from docking, which can account for the arising of drug-resistance against mutant strains.

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Abbreviations

NNRTIs:

Non-nucleoside reverse transcriptase inhibitors

PIs:

Protease inhibitors

PR:

Protease

RT:

Reverse transcriptase

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Authors and Affiliations

  1. Dipartimento Farmacochimico, Tossicologico e Biologico, Università degli Studi di Palermo, Via Archirafi 32, 90123, Palermo, Italy

    Anna Maria Almerico, Marco Tutone & Antonino Lauria

Authors
  1. Anna Maria Almerico
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  2. Marco Tutone
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  3. Antonino Lauria
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Correspondence to Anna Maria Almerico.

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Almerico, A.M., Tutone, M. & Lauria, A. Docking and multivariate methods to explore HIV-1 drug-resistance: a comparative analysis. J Comput Aided Mol Des 22, 287–297 (2008). https://doi.org/10.1007/s10822-008-9186-7

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  • DOI: https://doi.org/10.1007/s10822-008-9186-7

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