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Virtual generation of agents against Mycobacterium tuberculosis. A QSAR study

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Abstract

A QSAR approach based on the use of various topological indices as new theoretical molecular descriptors was applied to the study of a set of 64 anti-tuberculosis agents involving the substituted benzoxazines and phenylquinazolines. In order to evaluate the reliability of the proposed linear QSAR model, several statistical tests were proposed. The resulting model was subsequently applied to a wider virtual molecular library, which, together with the original set of 64 molecules with known activities contained another 512 molecules for which the predictions were made. Based on this prediction some new structures were proposed as especially promising candidates for active anti-tuberculotic drugs.

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Authors and Affiliations

  1. Institute of Computational Chemistry, Universitat de Girona, Avda. Montilivi s/n, Girona, Spain

    Emili Besalú (Facultat de Ciències)

  2. Institute of Chemical Process Fundamentals, Czech Academy of Sciences, Prague 6, Suchdol 2, Czech Republic

    Robert Ponec

  3. Institute of Computational Chemistry, Universitat de Girona, Avda. Montilivi s/n, Girona, Spain

    Jesus Vicente de Julián-Ortiz (Facultat de Ciències)

Authors
  1. Emili Besalú
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  2. Robert Ponec
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  3. Jesus Vicente de Julián-Ortiz
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Correspondence to Emili Besalú.

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Besalú, E., Ponec, R. & Vicente de Julián-Ortiz, J. Virtual generation of agents against Mycobacterium tuberculosis. A QSAR study. Mol Divers 6, 107–120 (2003). https://doi.org/10.1023/B:MODI.0000006839.52374.d7

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  • DOI: https://doi.org/10.1023/B:MODI.0000006839.52374.d7

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