QSAR Analysis of 5,6-Dihydro-4-hydroxy-2-pyrone Analogues: HIV-1 Protease Inhibitor

Abstract

A series of 17 compound containing 6-phenyl-6-phenethyl dihydropyrone derivatives that are HIV-1 protease inhibitors has been selected for QSAR analysis by using physico-chemical and indicator variables. For enzyme activity, the result obtained from the regression analysis shows that biological activity positively correlates with the molar refractivity and negatively correlates with the F and the R₂ descriptors. For cellular toxicity the hydrogen acceptor and σ_m/σ_p correlates positively and molar refractivity negatively correlates with the biological activity. The model 1 developed for predicting the activity has 95 % significance and the correlation coefficient (r = 0.779) and test for significance (F = 6.724) indicate very good predictive ability.