A Multivariate Analysis of HIV-1 Protease Inhibitors and Resistance Induced by Mutation

This paper describes the use of the multivariate statistical procedure principal component analysis as a tool
to explore the inhibitory activity of classes of protease inhibitors (PIs) against HIV-1 viruses (wild type and
more-frequent single mutants, V82A, V82F, and I84V) and against protease enzymes. The analysis of
correlations between biological activity and molecular descriptors or similarity indexes allowed a reliable
classification of the 51 derivatives considered in this study. The best results were obtained in the case of the
I84V mutant for which a high number of predictions was achieved. On this basis, this statistical approach
is proposed as a reliable method for the prediction of the activity of PIs, for which the data against mutant
strains have not been reported.