The Quantitative Structure Activity Relationships for Predicting HIV Protease Inhibition by Substituted Fullerenes

HIV protease inhibition has been one of the most effective methods of preventing HIV multiplication in infected organisms. Because of the complementarity that exists between the HIV protease active site and the molecules of substituted fullerenes, these compounds have been used as effective HIV protease inhibitors. In this paper, QSAR models based on experimental half maximum effective concentration (EC50) of substituted fullerenes have been developed. The three descriptors used to build the QSAR models make reference to the properties of the full molecule of the substituted fullerenes or to the properties of fragments of the molecule such as the fullerene core or substituent arms.