QSAR MODELLING OF ANTI-HIV ACTIVITY WITH HEPT DERIVATIVES
Corina Duda-Seiman, Daniel Duda-Seiman, Mihai V. Putz, Dan Ciubotariu · 2007
We performed studies upon an extended series of 79 HEPT ligands (1-[(2hydroxyethoxy)methyl]-6-(phenylthio)thymine), inhibitors of HIV reverse-transcriptase – RT, with anti-HIV biological activity, using QSAR methods that imply analysis of correlations and multiple linear regression; a significant collection of molecular descriptors was used, e.g. the number of oxygen atoms, content of bond information, Broto-Moreau autocorrelation of topologic structure of orders 6 and 8 normalized to Sanderson electronegativities, or Moran autocorelation of order 5 normalized to atomic mass. The QSAR analysis of the 79 bioactive compounds indicated that there are three important zones to promote biologic activity. The obtained multi-parametric models when different classes of structural descriptors were used led to correlation coefficients closed to 0.9, especially while combining topologic parameters and hydrophobicity. Constitutive parameters did not bring significant improvements of the quality of the obtained statistics.