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.
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Filipponi, E., Cruciani, G., Tabarrini, O. et al. QSAR study and VolSurf characterization of anti-HIV quinolone library. J Comput Aided Mol Des 15, 203–217 (2001). https://doi.org/10.1023/A:1008132801840
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DOI: https://doi.org/10.1023/A:1008132801840