Journal of Computer-Aided Molecular Design

, Volume 15, Issue 3, pp 203–217 | Cite as

QSAR study and VolSurf characterization of anti-HIV quinolone library

  • Enrica Filipponi
  • Gabriele Cruciani
  • Oriana Tabarrini
  • Violetta Cecchetti
  • Arnaldo Fravolini
Article

Abstract

Antiviral quinolones are promising compounds in the search for new therapeutically effective agents for the treatment of AIDS. To rationalize the SAR for this new interesting class of anti-HIV derivatives, we performed a 3D-QSAR study on a library of 101 6-fluoro and 6-desfluoroquinolones, taken either from the literature or synthesized by us. The chemometric procedure involved a fully semiempirical minimization of the molecular structures by the AMSOL program, which takes into account the solvatation effect, and their 3D characterization by the VolSurf/GRID program. The QSAR analysis, based on PCA and PLS methods, shows the key structural features responsible for the antiviral activity.

antiviral activity Principal Component Analysis (PCA) Projection onto Latent Structure (PLS) quinolones VolSurf/GRID characterization 

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Copyright information

© Kluwer Academic Publishers 2001

Authors and Affiliations

  • Enrica Filipponi
    • 1
  • Gabriele Cruciani
    • 2
  • Oriana Tabarrini
    • 1
  • Violetta Cecchetti
    • 1
  • Arnaldo Fravolini
    • 1
  1. 1.Dipartimento di Chimica e Tecnologia del FarmacoUniversità di PerugiaPerugiaItaly
  2. 2.Dipartimento di ChimicaUniversità di PerugiaPerugiaItaly

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