Lignans and tannins as inhibitors of viral reverse transcriptase and human DNA polymerase-α: Qsar analysis and molecular modeling

The inhibitory activities against HIV-1 RT and hDNAP-α of 15 lignans and tannins isolated from Chinese herbs have been correlated with physicochemical parameters (μ, log MW, Hb, I). From the overall shapes of 3-D structures, a T-shaped perpendicular ring system gives the best differential inhibition against HIV-1 RT, while a more complicated π-shaped ring system is associated with high inhibition against both HIV-1 RT and hDNAP-α. These findings indicate that there are different structural requirements for the inhibition of each of the target enzyme.